REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1fpf_1_A DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EQGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVINVLKSS FATCVLVTEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR NVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.533 175.510 0.039 0.000 1.280 9 N CA 0.000 53.069 53.050 0.033 0.000 0.885 9 N CB 0.000 38.504 38.487 0.028 0.000 1.341 10 I N 1.116 121.713 120.570 0.046 0.000 2.648 10 I HA 0.311 nan 4.170 nan 0.000 0.304 10 I C -2.281 173.884 176.117 0.080 0.000 1.009 10 I CA -0.551 60.782 61.300 0.054 0.000 1.114 10 I CB 1.874 39.902 38.000 0.047 0.000 1.293 10 I HN -0.560 7.678 8.210 0.046 0.000 0.449 11 V N 4.989 124.965 119.914 0.104 0.000 2.448 11 V HA 0.397 nan 4.120 nan 0.000 0.295 11 V C -0.809 175.402 176.094 0.195 0.000 1.025 11 V CA -0.874 61.520 62.300 0.158 0.000 0.859 11 V CB 1.121 33.063 31.823 0.198 0.000 0.988 11 V HN 0.520 8.764 8.190 0.090 0.000 0.431 12 T N 2.800 117.463 114.554 0.182 0.000 2.927 12 T HA 0.580 nan 4.350 nan 0.000 0.281 12 T C 0.446 175.242 174.700 0.161 0.000 0.998 12 T CA -1.280 60.923 62.100 0.172 0.000 1.019 12 T CB 2.271 71.203 68.868 0.105 0.000 1.061 12 T HN 0.058 8.393 8.240 0.158 0.000 0.518 13 L N 1.498 122.733 121.223 0.019 0.000 2.042 13 L HA -0.263 nan 4.340 nan 0.000 0.210 13 L C 1.083 177.892 176.870 -0.100 0.000 1.076 13 L CA 3.713 58.343 54.840 -0.350 0.000 0.749 13 L CB -0.161 41.553 42.059 -0.574 0.000 0.893 13 L HN 0.331 8.622 8.230 0.102 0.000 0.432 14 T N 0.267 114.808 114.554 -0.022 0.000 2.759 14 T HA -0.398 nan 4.350 nan 0.000 0.269 14 T C 2.231 176.951 174.700 0.034 0.000 1.042 14 T CA 4.677 66.776 62.100 -0.001 0.000 1.140 14 T CB -0.698 68.175 68.868 0.009 0.000 0.864 14 T HN 0.126 8.369 8.240 0.005 0.000 0.455 15 R N 1.721 122.267 120.500 0.076 0.000 2.062 15 R HA -0.282 nan 4.340 nan 0.000 0.231 15 R C 1.492 177.862 176.300 0.116 0.000 1.136 15 R CA 3.179 59.331 56.100 0.087 0.000 0.948 15 R CB -0.111 30.253 30.300 0.108 0.000 0.845 15 R HN -0.640 7.594 8.270 0.087 0.088 0.430 16 F N 0.237 120.206 119.950 0.031 0.000 2.043 16 F HA -0.452 nan 4.527 nan 0.000 0.297 16 F C 1.838 177.642 175.800 0.007 0.000 1.121 16 F CA 4.046 62.081 58.000 0.058 0.000 1.199 16 F CB 0.017 39.110 39.000 0.154 0.000 0.968 16 F HN -0.322 8.174 8.300 0.327 0.000 0.478 17 V N -1.181 118.814 119.914 0.135 0.000 2.324 17 V HA -0.562 nan 4.120 nan 0.000 0.250 17 V C 1.979 178.024 176.094 -0.081 0.000 1.060 17 V CA 4.490 66.788 62.300 -0.004 0.000 1.042 17 V CB -0.849 30.965 31.823 -0.016 0.000 0.650 17 V HN 0.356 8.679 8.190 0.221 0.000 0.450 18 M N -0.588 118.981 119.600 -0.052 0.000 2.123 18 M HA -0.372 nan 4.480 nan 0.000 0.263 18 M C 1.714 177.969 176.300 -0.075 0.000 1.069 18 M CA 2.789 58.058 55.300 -0.051 0.000 1.133 18 M CB -0.347 32.238 32.600 -0.025 0.000 1.356 18 M HN -0.575 7.695 8.290 -0.017 0.010 0.415 19 E N -0.434 119.709 120.200 -0.094 0.000 2.085 19 E HA -0.456 nan 4.350 nan 0.000 0.194 19 E C 2.535 179.042 176.600 -0.156 0.000 0.994 19 E CA 3.353 59.687 56.400 -0.109 0.000 0.801 19 E CB -0.348 29.288 29.700 -0.106 0.000 0.743 19 E HN 0.006 8.322 8.360 -0.075 0.000 0.453 20 Q N -2.086 117.560 119.800 -0.256 0.000 2.170 20 Q HA -0.229 nan 4.340 nan 0.000 0.203 20 Q C 3.037 178.960 176.000 -0.127 0.000 0.976 20 Q CA 2.589 58.246 55.803 -0.244 0.000 0.858 20 Q CB -0.602 27.920 28.738 -0.360 0.000 0.907 20 Q HN 0.096 8.169 8.270 -0.328 0.000 0.433 21 G N -1.048 107.692 108.800 -0.100 0.000 2.403 21 G HA2 -0.313 nan 3.960 nan 0.000 0.216 21 G HA3 -0.313 nan 3.960 nan 0.000 0.216 21 G C 1.126 176.001 174.900 -0.042 0.000 1.154 21 G CA 1.458 46.524 45.100 -0.057 0.000 0.784 21 G HN -0.001 8.107 8.290 -0.112 0.115 0.538 22 R N 1.516 121.986 120.500 -0.049 0.000 2.066 22 R HA -0.265 nan 4.340 nan 0.000 0.232 22 R C 3.151 179.431 176.300 -0.034 0.000 1.131 22 R CA 3.577 59.656 56.100 -0.036 0.000 0.955 22 R CB -0.097 30.182 30.300 -0.035 0.000 0.851 22 R HN -0.123 8.036 8.270 -0.063 0.074 0.432 23 K N 0.017 120.388 120.400 -0.048 0.000 2.103 23 K HA -0.278 nan 4.320 nan 0.000 0.207 23 K C 1.574 178.159 176.600 -0.024 0.000 1.048 23 K CA 2.705 58.968 56.287 -0.039 0.000 0.930 23 K CB -0.177 32.291 32.500 -0.054 0.000 0.716 23 K HN 0.230 8.440 8.250 -0.067 0.000 0.444 24 A N -3.551 119.254 122.820 -0.024 0.000 2.251 24 A HA 0.012 nan 4.320 nan 0.000 0.209 24 A C -0.867 176.718 177.584 0.002 0.000 1.187 24 A CA -0.478 51.555 52.037 -0.007 0.000 0.823 24 A CB 0.282 19.280 19.000 -0.003 0.000 0.846 24 A HN -0.571 7.546 8.150 -0.037 0.011 0.486 25 R N -3.316 117.182 120.500 -0.004 0.000 3.188 25 R HA -0.349 nan 4.340 nan 0.000 0.247 25 R C 0.008 176.314 176.300 0.011 0.000 0.918 25 R CA 0.071 56.172 56.100 0.002 0.000 0.629 25 R CB -2.248 28.054 30.300 0.003 0.000 1.087 25 R HN -0.337 7.729 8.270 -0.012 0.197 0.462 26 G N -1.017 107.790 108.800 0.011 0.000 2.528 26 G HA2 0.075 nan 3.960 nan 0.000 0.289 26 G HA3 0.075 nan 3.960 nan 0.000 0.289 26 G C 0.505 175.419 174.900 0.024 0.000 1.192 26 G CA -0.423 44.694 45.100 0.028 0.000 0.921 26 G HN -0.422 7.869 8.290 0.002 0.000 0.512 27 T N -4.011 110.565 114.554 0.037 0.000 3.118 27 T HA 0.005 nan 4.350 nan 0.000 0.260 27 T C 1.330 176.045 174.700 0.025 0.000 1.139 27 T CA 0.223 62.341 62.100 0.029 0.000 1.085 27 T CB -0.347 68.542 68.868 0.035 0.000 0.934 27 T HN 0.383 8.655 8.240 0.054 0.000 0.518 28 G N 1.407 110.224 108.800 0.028 0.000 2.176 28 G HA2 -0.307 nan 3.960 nan 0.000 0.232 28 G HA3 -0.307 nan 3.960 nan 0.000 0.232 28 G C 0.318 175.235 174.900 0.028 0.000 0.986 28 G CA -0.045 45.063 45.100 0.015 0.000 0.643 28 G HN -0.236 8.022 8.290 0.036 0.054 0.522 29 E N 0.871 121.113 120.200 0.071 0.000 2.046 29 E HA -0.257 nan 4.350 nan 0.000 0.190 29 E C 0.867 177.507 176.600 0.067 0.000 0.982 29 E CA 2.527 58.995 56.400 0.114 0.000 0.800 29 E CB -0.038 29.780 29.700 0.197 0.000 0.756 29 E HN -0.391 7.968 8.360 0.084 0.051 0.449 30 M N -1.656 117.962 119.600 0.029 0.000 2.296 30 M HA -0.201 nan 4.480 nan 0.000 0.265 30 M C 1.132 177.335 176.300 -0.162 0.000 1.064 30 M CA 3.647 58.812 55.300 -0.225 0.000 1.109 30 M CB -0.468 31.970 32.600 -0.271 0.000 1.396 30 M HN 0.297 8.653 8.290 0.111 0.000 0.430 31 T N 1.151 115.657 114.554 -0.080 0.000 2.821 31 T HA -0.325 nan 4.350 nan 0.000 0.267 31 T C 2.324 176.981 174.700 -0.072 0.000 1.046 31 T CA 4.482 66.537 62.100 -0.074 0.000 1.139 31 T CB -0.792 68.048 68.868 -0.047 0.000 0.871 31 T HN -0.016 8.183 8.240 -0.041 0.017 0.454 32 Q N 1.652 121.424 119.800 -0.046 0.000 2.119 32 Q HA -0.208 nan 4.340 nan 0.000 0.201 32 Q C 1.857 177.820 176.000 -0.063 0.000 0.972 32 Q CA 2.684 58.468 55.803 -0.031 0.000 0.847 32 Q CB -0.526 28.221 28.738 0.014 0.000 0.903 32 Q HN -0.417 7.744 8.270 -0.028 0.092 0.433 33 L N 0.389 121.554 121.223 -0.096 0.000 1.994 33 L HA -0.276 nan 4.340 nan 0.000 0.208 33 L C 1.692 178.440 176.870 -0.203 0.000 1.071 33 L CA 3.145 57.895 54.840 -0.150 0.000 0.745 33 L CB -0.458 41.469 42.059 -0.220 0.000 0.892 33 L HN -0.313 7.773 8.230 -0.092 0.089 0.431 34 L N -2.441 118.655 121.223 -0.212 0.000 2.079 34 L HA -0.569 nan 4.340 nan 0.000 0.210 34 L C 2.138 178.880 176.870 -0.213 0.000 1.081 34 L CA 3.560 58.259 54.840 -0.235 0.000 0.752 34 L CB -0.857 41.089 42.059 -0.188 0.000 0.896 34 L HN 0.090 8.200 8.230 -0.200 0.000 0.433 35 N N -0.672 117.939 118.700 -0.149 0.000 2.188 35 N HA -0.328 nan 4.740 nan 0.000 0.184 35 N C 2.555 177.997 175.510 -0.112 0.000 1.018 35 N CA 3.318 56.299 53.050 -0.114 0.000 0.858 35 N CB -0.070 38.374 38.487 -0.073 0.000 0.989 35 N HN -0.212 8.075 8.380 -0.130 0.014 0.426 36 S N 1.861 117.488 115.700 -0.122 0.000 2.383 36 S HA -0.316 nan 4.470 nan 0.000 0.227 36 S C 1.730 176.227 174.600 -0.172 0.000 1.026 36 S CA 3.825 61.953 58.200 -0.120 0.000 0.981 36 S CB -0.015 63.116 63.200 -0.114 0.000 0.818 36 S HN -0.203 7.953 8.310 -0.121 0.082 0.472 37 L N 1.708 122.781 121.223 -0.251 0.000 2.027 37 L HA -0.333 nan 4.340 nan 0.000 0.206 37 L C 1.357 178.070 176.870 -0.261 0.000 1.074 37 L CA 3.188 57.819 54.840 -0.348 0.000 0.745 37 L CB -0.085 41.628 42.059 -0.577 0.000 0.898 37 L HN -0.228 7.749 8.230 -0.255 0.100 0.433 38 C N -0.865 118.299 119.300 -0.227 0.000 2.401 38 C HA -0.507 nan 4.460 nan 0.000 0.276 38 C C 2.025 177.035 174.990 0.034 0.000 1.233 38 C CA 4.307 63.251 59.018 -0.123 0.000 1.753 38 C CB -1.708 25.965 27.740 -0.112 0.000 2.029 38 C HN 0.065 8.146 8.230 -0.248 0.000 0.478 39 T N 1.795 116.338 114.554 -0.019 0.000 2.746 39 T HA -0.364 nan 4.350 nan 0.000 0.267 39 T C 1.883 176.577 174.700 -0.010 0.000 1.039 39 T CA 5.211 67.309 62.100 -0.002 0.000 1.142 39 T CB -0.432 68.419 68.868 -0.029 0.000 0.866 39 T HN -0.308 7.894 8.240 -0.064 0.000 0.444 40 A N 1.080 123.868 122.820 -0.054 0.000 1.877 40 A HA -0.200 nan 4.320 nan 0.000 0.216 40 A C 1.768 179.352 177.584 0.001 0.000 1.186 40 A CA 3.261 55.262 52.037 -0.059 0.000 0.620 40 A CB -0.857 18.064 19.000 -0.130 0.000 0.822 40 A HN -0.247 7.772 8.150 -0.092 0.076 0.443 41 V N -0.722 119.221 119.914 0.047 0.000 2.407 41 V HA -0.525 nan 4.120 nan 0.000 0.248 41 V C 2.240 178.462 176.094 0.214 0.000 1.055 41 V CA 4.794 67.207 62.300 0.188 0.000 1.049 41 V CB -1.068 30.881 31.823 0.211 0.000 0.662 41 V HN 0.111 8.296 8.190 -0.008 0.000 0.455 42 K N -1.184 119.328 120.400 0.185 0.000 2.097 42 K HA -0.342 nan 4.320 nan 0.000 0.205 42 K C 2.101 178.699 176.600 -0.004 0.000 1.050 42 K CA 3.582 59.919 56.287 0.083 0.000 0.938 42 K CB -0.298 32.225 32.500 0.038 0.000 0.718 42 K HN -0.288 8.076 8.250 0.190 0.000 0.442 43 A N -0.431 122.383 122.820 -0.010 0.000 1.930 43 A HA -0.171 nan 4.320 nan 0.000 0.217 43 A C 2.212 179.748 177.584 -0.080 0.000 1.175 43 A CA 2.893 54.904 52.037 -0.043 0.000 0.627 43 A CB -0.732 18.246 19.000 -0.038 0.000 0.815 43 A HN -0.467 7.594 8.150 0.011 0.095 0.443 44 I N -1.752 118.762 120.570 -0.092 0.000 2.202 44 I HA -0.556 nan 4.170 nan 0.000 0.242 44 I C 1.669 177.548 176.117 -0.396 0.000 1.091 44 I CA 4.036 65.219 61.300 -0.195 0.000 1.368 44 I CB -0.231 37.690 38.000 -0.132 0.000 1.058 44 I HN 0.257 8.367 8.210 -0.040 0.076 0.410 45 S N -0.781 114.663 115.700 -0.426 0.000 2.374 45 S HA -0.420 nan 4.470 nan 0.000 0.227 45 S C 2.026 176.482 174.600 -0.240 0.000 1.037 45 S CA 4.149 62.083 58.200 -0.444 0.000 1.024 45 S CB -0.335 62.804 63.200 -0.103 0.000 0.861 45 S HN 0.185 8.359 8.310 -0.227 0.000 0.456 46 T N 2.976 117.440 114.554 -0.151 0.000 2.777 46 T HA -0.237 nan 4.350 nan 0.000 0.266 46 T C 1.327 175.972 174.700 -0.091 0.000 1.040 46 T CA 4.748 66.790 62.100 -0.098 0.000 1.141 46 T CB -0.559 68.266 68.868 -0.071 0.000 0.868 46 T HN -0.516 7.636 8.240 -0.136 0.006 0.444 47 A N 0.709 123.464 122.820 -0.108 0.000 1.968 47 A HA -0.085 nan 4.320 nan 0.000 0.217 47 A C 2.570 180.104 177.584 -0.084 0.000 1.169 47 A CA 2.838 54.827 52.037 -0.079 0.000 0.638 47 A CB -0.959 17.997 19.000 -0.073 0.000 0.812 47 A HN -0.417 7.655 8.150 -0.130 0.000 0.446 48 V N -0.135 119.689 119.914 -0.150 0.000 2.295 48 V HA -0.358 nan 4.120 nan 0.000 0.246 48 V C 1.870 177.927 176.094 -0.061 0.000 1.049 48 V CA 3.187 65.412 62.300 -0.125 0.000 1.024 48 V CB -0.496 31.176 31.823 -0.252 0.000 0.648 48 V HN 0.166 8.222 8.190 -0.223 0.000 0.447 49 R N -4.409 116.052 120.500 -0.065 0.000 2.328 49 R HA -0.027 nan 4.340 nan 0.000 0.200 49 R C -0.075 176.215 176.300 -0.017 0.000 0.983 49 R CA -0.426 55.658 56.100 -0.028 0.000 1.062 49 R CB -0.202 30.084 30.300 -0.023 0.000 0.956 49 R HN -0.482 7.726 8.270 -0.102 0.000 0.479 50 K N -5.129 115.262 120.400 -0.015 0.000 3.230 50 K HA -0.324 nan 4.320 nan 0.000 0.285 50 K C -0.562 176.046 176.600 0.012 0.000 1.196 50 K CA 0.024 56.314 56.287 0.006 0.000 0.838 50 K CB -3.119 29.390 32.500 0.016 0.000 1.262 50 K HN -0.451 7.566 8.250 -0.028 0.217 0.492 51 A N -0.593 122.227 122.820 -0.000 0.000 2.546 51 A HA -0.074 nan 4.320 nan 0.000 0.243 51 A C 1.015 178.618 177.584 0.033 0.000 1.063 51 A CA 1.884 53.926 52.037 0.009 0.000 0.757 51 A CB -0.448 18.548 19.000 -0.007 0.000 0.991 51 A HN -0.498 7.642 8.150 -0.015 0.000 0.503 52 G N 2.841 111.681 108.800 0.066 0.000 2.175 52 G HA2 -0.351 nan 3.960 nan 0.000 0.244 52 G HA3 -0.351 nan 3.960 nan 0.000 0.244 52 G C 1.157 176.152 174.900 0.157 0.000 0.982 52 G CA -0.029 45.147 45.100 0.128 0.000 0.641 52 G HN 0.114 8.439 8.290 0.058 0.000 0.527 53 I N 2.419 123.057 120.570 0.115 0.000 2.399 53 I HA -0.440 nan 4.170 nan 0.000 0.254 53 I C 0.040 176.283 176.117 0.211 0.000 1.146 53 I CA 2.076 63.472 61.300 0.160 0.000 1.412 53 I CB -0.411 37.665 38.000 0.126 0.000 1.076 53 I HN -0.175 8.023 8.210 0.079 0.060 0.432 54 A N -0.879 122.008 122.820 0.111 0.000 1.978 54 A HA -0.398 nan 4.320 nan 0.000 0.220 54 A C 2.004 179.587 177.584 -0.001 0.000 1.170 54 A CA 3.024 55.083 52.037 0.037 0.000 0.636 54 A CB -1.138 17.824 19.000 -0.064 0.000 0.810 54 A HN 0.304 8.464 8.150 0.090 0.045 0.448 55 H N -2.095 117.024 119.070 0.083 0.000 2.428 55 H HA -0.168 nan 4.556 nan 0.000 0.296 55 H C 2.888 178.242 175.328 0.042 0.000 1.062 55 H CA 4.250 60.329 56.048 0.052 0.000 1.350 55 H CB -0.028 29.750 29.762 0.026 0.000 1.403 55 H HN -0.016 8.242 8.280 0.211 0.148 0.533 56 L N -0.626 120.683 121.223 0.145 0.000 2.201 56 L HA -0.315 nan 4.340 nan 0.000 0.212 56 L C 1.123 177.915 176.870 -0.130 0.000 1.105 56 L CA 2.424 57.263 54.840 -0.001 0.000 0.775 56 L CB -0.068 41.969 42.059 -0.036 0.000 0.913 56 L HN -0.493 7.751 8.230 0.193 0.102 0.440 57 Y N -2.725 117.574 120.300 -0.002 0.000 2.470 57 Y HA -0.032 nan 4.550 nan 0.000 0.302 57 Y C 0.502 176.384 175.900 -0.030 0.000 1.194 57 Y CA 0.075 58.165 58.100 -0.017 0.000 1.271 57 Y CB -0.809 37.638 38.460 -0.022 0.000 1.092 57 Y HN -0.494 7.849 8.280 0.293 0.114 0.513 58 G N -1.240 107.584 108.800 0.040 0.000 2.143 58 G HA2 -0.496 nan 3.960 nan 0.000 0.248 58 G HA3 -0.496 nan 3.960 nan 0.000 0.248 58 G C 0.865 175.752 174.900 -0.022 0.000 0.991 58 G CA 0.271 45.377 45.100 0.010 0.000 0.689 58 G HN -0.340 7.782 8.290 0.027 0.184 0.522 59 I N -0.614 119.908 120.570 -0.080 0.000 2.623 59 I HA -0.310 nan 4.170 nan 0.000 0.261 59 I C -0.643 175.404 176.117 -0.117 0.000 1.204 59 I CA 2.515 63.736 61.300 -0.132 0.000 1.444 59 I CB -0.059 37.788 38.000 -0.253 0.000 1.094 59 I HN -0.252 7.911 8.210 -0.078 0.000 0.451 60 A N -2.441 120.328 122.820 -0.084 0.000 2.594 60 A HA 0.168 nan 4.320 nan 0.000 0.292 60 A C -0.582 177.013 177.584 0.018 0.000 1.026 60 A CA -0.651 51.379 52.037 -0.011 0.000 0.983 60 A CB 0.284 19.316 19.000 0.053 0.000 1.233 60 A HN -0.221 7.826 8.150 -0.073 0.060 0.519 73 L N 2.095 123.326 121.223 0.014 0.000 2.085 73 L HA -0.370 nan 4.340 nan 0.000 0.218 73 L C 0.745 177.629 176.870 0.023 0.000 1.080 73 L CA 2.785 57.634 54.840 0.014 0.000 0.776 73 L CB -0.925 41.144 42.059 0.017 0.000 0.891 73 L HN 0.090 8.329 8.230 0.015 0.000 0.437 74 D N -3.340 117.078 120.400 0.030 0.000 2.117 74 D HA -0.278 nan 4.640 nan 0.000 0.197 74 D C 2.589 178.910 176.300 0.036 0.000 0.987 74 D CA 3.226 57.249 54.000 0.038 0.000 0.829 74 D CB -1.134 39.685 40.800 0.031 0.000 0.961 74 D HN 0.422 8.795 8.370 0.027 0.013 0.460 75 V N 1.134 121.062 119.914 0.024 0.000 2.295 75 V HA -0.274 nan 4.120 nan 0.000 0.246 75 V C 2.190 178.297 176.094 0.022 0.000 1.049 75 V CA 3.421 65.734 62.300 0.021 0.000 1.024 75 V CB -0.694 31.136 31.823 0.012 0.000 0.648 75 V HN -0.235 7.889 8.190 0.019 0.078 0.447 76 L N -1.273 119.959 121.223 0.015 0.000 2.046 76 L HA -0.376 nan 4.340 nan 0.000 0.208 76 L C 1.763 178.639 176.870 0.011 0.000 1.077 76 L CA 3.512 58.356 54.840 0.006 0.000 0.747 76 L CB -0.509 41.548 42.059 -0.004 0.000 0.896 76 L HN 0.322 8.448 8.230 0.013 0.111 0.432 77 S N -0.445 115.270 115.700 0.024 0.000 2.368 77 S HA -0.398 nan 4.470 nan 0.000 0.225 77 S C 2.004 176.643 174.600 0.066 0.000 1.030 77 S CA 4.512 62.735 58.200 0.039 0.000 0.999 77 S CB -0.646 62.594 63.200 0.067 0.000 0.844 77 S HN 0.223 8.549 8.310 0.026 0.000 0.459 78 N N 1.234 119.988 118.700 0.090 0.000 2.058 78 N HA -0.274 nan 4.740 nan 0.000 0.191 78 N C 1.708 177.275 175.510 0.096 0.000 1.037 78 N CA 3.153 56.290 53.050 0.146 0.000 0.848 78 N CB -0.090 38.465 38.487 0.113 0.000 1.021 78 N HN -0.470 7.873 8.380 0.071 0.080 0.422 79 D N 0.291 120.720 120.400 0.048 0.000 2.123 79 D HA -0.311 nan 4.640 nan 0.000 0.196 79 D C 2.676 178.971 176.300 -0.008 0.000 0.992 79 D CA 3.379 57.391 54.000 0.020 0.000 0.833 79 D CB -0.368 40.438 40.800 0.009 0.000 0.954 79 D HN -0.217 8.179 8.370 0.043 0.000 0.455 80 L N -0.559 120.653 121.223 -0.018 0.000 1.989 80 L HA -0.405 nan 4.340 nan 0.000 0.211 80 L C 2.120 178.936 176.870 -0.089 0.000 1.071 80 L CA 3.369 58.182 54.840 -0.046 0.000 0.749 80 L CB -0.085 41.949 42.059 -0.042 0.000 0.890 80 L HN -0.261 7.966 8.230 -0.005 0.000 0.431 81 V N -0.566 119.273 119.914 -0.125 0.000 2.287 81 V HA -0.508 nan 4.120 nan 0.000 0.248 81 V C 2.224 178.143 176.094 -0.291 0.000 1.053 81 V CA 4.386 66.510 62.300 -0.293 0.000 1.027 81 V CB -0.789 30.712 31.823 -0.537 0.000 0.646 81 V HN -0.403 7.743 8.190 -0.073 0.000 0.447 82 I N -0.909 119.576 120.570 -0.141 0.000 2.142 82 I HA -0.672 nan 4.170 nan 0.000 0.240 82 I C 1.738 177.812 176.117 -0.071 0.000 1.078 82 I CA 4.591 65.861 61.300 -0.050 0.000 1.343 82 I CB -0.466 37.576 38.000 0.070 0.000 1.046 82 I HN 0.184 8.355 8.210 -0.064 0.000 0.405 83 N N -0.279 118.383 118.700 -0.064 0.000 2.188 83 N HA -0.231 nan 4.740 nan 0.000 0.184 83 N C 2.539 177.997 175.510 -0.086 0.000 1.018 83 N CA 3.731 56.741 53.050 -0.067 0.000 0.858 83 N CB 0.086 38.544 38.487 -0.047 0.000 0.989 83 N HN -0.388 7.961 8.380 -0.052 0.000 0.426 84 V N 0.902 120.757 119.914 -0.098 0.000 2.453 84 V HA -0.280 nan 4.120 nan 0.000 0.247 84 V C 1.378 177.399 176.094 -0.121 0.000 1.048 84 V CA 3.841 66.081 62.300 -0.100 0.000 1.049 84 V CB -0.841 30.918 31.823 -0.107 0.000 0.672 84 V HN -0.137 7.991 8.190 -0.104 0.000 0.457 85 L N -2.793 118.337 121.223 -0.155 0.000 2.056 85 L HA -0.378 nan 4.340 nan 0.000 0.207 85 L C 2.202 178.998 176.870 -0.123 0.000 1.078 85 L CA 3.028 57.777 54.840 -0.152 0.000 0.749 85 L CB -0.341 41.605 42.059 -0.188 0.000 0.901 85 L HN -0.072 7.948 8.230 -0.176 0.105 0.433 86 K N -0.266 120.055 120.400 -0.131 0.000 2.097 86 K HA -0.356 nan 4.320 nan 0.000 0.206 86 K C 2.934 179.353 176.600 -0.302 0.000 1.049 86 K CA 3.621 59.796 56.287 -0.186 0.000 0.933 86 K CB -0.300 32.104 32.500 -0.160 0.000 0.717 86 K HN 0.276 8.456 8.250 -0.117 0.000 0.442 87 S N -0.625 114.954 115.700 -0.201 0.000 2.500 87 S HA -0.174 nan 4.470 nan 0.000 0.239 87 S C 0.735 175.328 174.600 -0.011 0.000 0.989 87 S CA 2.805 60.916 58.200 -0.148 0.000 0.951 87 S CB -0.540 62.639 63.200 -0.035 0.000 0.759 87 S HN -0.177 8.035 8.310 -0.143 0.012 0.523 88 S N 0.324 116.004 115.700 -0.034 0.000 2.461 88 S HA -0.122 nan 4.470 nan 0.000 0.228 88 S C 0.166 174.919 174.600 0.254 0.000 1.005 88 S CA 1.245 59.502 58.200 0.094 0.000 0.942 88 S CB 0.809 64.012 63.200 0.006 0.000 0.776 88 S HN -0.557 7.494 8.310 -0.105 0.196 0.514 89 F N -2.287 117.664 119.950 0.002 0.000 3.034 89 F HA -0.379 nan 4.527 nan 0.000 0.286 89 F C -0.694 175.130 175.800 0.040 0.000 0.804 89 F CA 0.481 58.491 58.000 0.017 0.000 1.161 89 F CB -1.973 37.033 39.000 0.010 0.000 1.317 89 F HN -0.430 7.701 8.300 -0.226 0.033 0.453 90 A N -4.062 118.851 122.820 0.154 0.000 2.508 90 A HA 0.272 nan 4.320 nan 0.000 0.257 90 A C -1.855 175.859 177.584 0.216 0.000 1.226 90 A CA 0.030 52.186 52.037 0.198 0.000 0.947 90 A CB 1.534 20.634 19.000 0.167 0.000 1.079 90 A HN -0.487 7.675 8.150 0.089 0.042 0.531 91 T N -5.539 109.083 114.554 0.114 0.000 2.907 91 T HA 0.679 nan 4.350 nan 0.000 0.292 91 T C 0.263 175.001 174.700 0.062 0.000 1.043 91 T CA -1.940 60.227 62.100 0.112 0.000 1.003 91 T CB 2.879 71.793 68.868 0.077 0.000 1.084 91 T HN -0.473 7.802 8.240 0.058 0.000 0.483 92 C N -1.298 118.042 119.300 0.068 0.000 3.276 92 C HA 0.574 nan 4.460 nan 0.000 0.512 92 C C -1.102 173.915 174.990 0.045 0.000 1.376 92 C CA -0.220 58.821 59.018 0.039 0.000 2.319 92 C CB 1.910 29.665 27.740 0.024 0.000 3.330 92 C HN 0.822 9.110 8.230 0.096 0.000 0.596 93 V N 1.382 121.339 119.914 0.071 0.000 2.577 93 V HA 0.669 nan 4.120 nan 0.000 0.303 93 V C -2.529 173.637 176.094 0.120 0.000 1.042 93 V CA -0.324 62.022 62.300 0.077 0.000 0.872 93 V CB 2.239 34.099 31.823 0.063 0.000 0.998 93 V HN -0.834 7.411 8.190 0.092 0.000 0.423 94 L N 6.584 127.881 121.223 0.122 0.000 2.333 94 L HA 0.780 nan 4.340 nan 0.000 0.280 94 L C -1.611 175.326 176.870 0.112 0.000 1.004 94 L CA -0.999 53.958 54.840 0.196 0.000 0.820 94 L CB 2.493 44.704 42.059 0.254 0.000 1.247 94 L HN 0.877 9.052 8.230 0.092 0.110 0.416 95 V N 5.652 125.603 119.914 0.061 0.000 2.409 95 V HA 0.444 nan 4.120 nan 0.000 0.291 95 V C -1.382 174.422 176.094 -0.484 0.000 1.020 95 V CA -0.654 61.589 62.300 -0.095 0.000 0.848 95 V CB 2.300 34.135 31.823 0.020 0.000 0.990 95 V HN 0.698 8.982 8.190 0.157 0.000 0.430 96 T N 8.332 122.543 114.554 -0.572 0.000 2.863 96 T HA 0.453 nan 4.350 nan 0.000 0.285 96 T C 0.123 174.415 174.700 -0.681 0.000 1.009 96 T CA -0.924 60.592 62.100 -0.974 0.000 0.989 96 T CB 2.285 70.734 68.868 -0.699 0.000 1.004 96 T HN 0.274 8.340 8.240 -0.290 0.000 0.455 97 E N 5.244 124.837 120.200 -1.012 0.000 2.160 97 E HA -0.358 nan 4.350 nan 0.000 0.195 97 E C 0.173 176.585 176.600 -0.312 0.000 0.991 97 E CA 3.028 58.969 56.400 -0.765 0.000 0.810 97 E CB 0.099 29.428 29.700 -0.619 0.000 0.742 97 E HN 0.092 7.761 8.360 -1.152 0.000 0.466 98 E N -4.549 115.495 120.200 -0.259 0.000 2.482 98 E HA -0.026 nan 4.350 nan 0.000 0.196 98 E C -0.534 176.004 176.600 -0.103 0.000 1.047 98 E CA 0.527 56.844 56.400 -0.139 0.000 0.869 98 E CB 0.021 29.673 29.700 -0.080 0.000 0.836 98 E HN 0.080 8.219 8.360 -0.330 0.023 0.520 99 D N 0.628 120.973 120.400 -0.092 0.000 2.391 99 D HA 0.247 nan 4.640 nan 0.000 0.245 99 D C -0.637 175.701 176.300 0.062 0.000 1.069 99 D CA -0.558 53.430 54.000 -0.021 0.000 0.831 99 D CB 2.228 43.024 40.800 -0.007 0.000 1.204 99 D HN -0.467 7.662 8.370 -0.126 0.165 0.503 100 K N 4.320 124.741 120.400 0.033 0.000 2.020 100 K HA -0.404 nan 4.320 nan 0.000 0.212 100 K C -0.740 175.979 176.600 0.198 0.000 1.050 100 K CA 3.288 59.625 56.287 0.083 0.000 0.929 100 K CB 0.326 32.843 32.500 0.029 0.000 0.714 100 K HN 0.476 8.726 8.250 0.000 0.000 0.443 101 N N -2.223 116.540 118.700 0.105 0.000 2.456 101 N HA 0.085 nan 4.740 nan 0.000 0.296 101 N C -0.805 174.736 175.510 0.051 0.000 1.102 101 N CA -0.951 52.144 53.050 0.074 0.000 0.924 101 N CB 1.867 40.380 38.487 0.043 0.000 1.186 101 N HN -0.492 7.929 8.380 0.068 0.000 0.492 102 A N 1.195 124.030 122.820 0.025 0.000 2.466 102 A HA 0.084 nan 4.320 nan 0.000 0.238 102 A C -0.008 177.590 177.584 0.024 0.000 1.074 102 A CA 0.417 52.461 52.037 0.013 0.000 0.774 102 A CB 0.692 19.693 19.000 0.002 0.000 1.015 102 A HN -0.129 8.278 8.150 0.017 -0.247 0.498 103 I N 1.657 122.248 120.570 0.035 0.000 2.304 103 I HA 0.094 nan 4.170 nan 0.000 0.291 103 I C -1.254 174.885 176.117 0.038 0.000 1.018 103 I CA -0.467 60.857 61.300 0.040 0.000 1.260 103 I CB 1.044 39.081 38.000 0.062 0.000 1.390 103 I HN 0.701 8.829 8.210 0.039 0.105 0.475 104 I N 7.718 128.303 120.570 0.024 0.000 2.331 104 I HA 0.256 nan 4.170 nan 0.000 0.292 104 I C -0.325 175.798 176.117 0.010 0.000 0.998 104 I CA -1.828 59.483 61.300 0.018 0.000 1.267 104 I CB -0.291 37.716 38.000 0.012 0.000 1.386 104 I HN 0.089 8.311 8.210 0.020 0.000 0.476 105 V N 8.157 128.076 119.914 0.007 0.000 2.715 105 V HA -0.010 nan 4.120 nan 0.000 0.299 105 V C 0.045 176.129 176.094 -0.017 0.000 1.054 105 V CA -0.193 62.099 62.300 -0.013 0.000 1.077 105 V CB 0.345 32.154 31.823 -0.025 0.000 0.972 105 V HN 0.714 8.806 8.190 0.015 0.107 0.484 106 E N 5.511 125.692 120.200 -0.031 0.000 2.502 106 E HA -0.074 nan 4.350 nan 0.000 0.261 106 E C -0.475 176.117 176.600 -0.014 0.000 0.974 106 E CA -0.205 56.182 56.400 -0.022 0.000 0.936 106 E CB -0.531 29.150 29.700 -0.033 0.000 0.926 106 E HN 0.293 8.627 8.360 -0.043 0.000 0.459 107 P HA -0.188 nan 4.420 nan 0.000 0.221 107 P C 1.292 178.615 177.300 0.038 0.000 1.145 107 P CA 2.396 65.507 63.100 0.018 0.000 0.795 107 P CB 0.060 31.770 31.700 0.017 0.000 0.775 108 E N 0.337 120.561 120.200 0.041 0.000 2.077 108 E HA -0.194 nan 4.350 nan 0.000 0.193 108 E C 1.142 177.837 176.600 0.157 0.000 0.989 108 E CA 2.644 59.100 56.400 0.093 0.000 0.800 108 E CB -0.447 29.305 29.700 0.087 0.000 0.746 108 E HN 0.735 9.074 8.360 0.023 0.035 0.452 109 K N -4.583 115.818 120.400 0.002 0.000 2.397 109 K HA 0.144 nan 4.320 nan 0.000 0.202 109 K C -1.120 175.438 176.600 -0.070 0.000 1.022 109 K CA -1.184 54.985 56.287 -0.198 0.000 1.141 109 K CB 0.430 32.523 32.500 -0.678 0.000 0.857 109 K HN -0.547 7.677 8.250 -0.043 0.000 0.514 110 R N 1.019 121.533 120.500 0.023 0.000 2.404 110 R HA -0.227 nan 4.340 nan 0.000 0.315 110 R C -0.165 176.176 176.300 0.068 0.000 1.032 110 R CA 0.618 56.736 56.100 0.030 0.000 0.992 110 R CB -0.028 30.287 30.300 0.025 0.000 0.959 110 R HN -0.720 7.390 8.270 0.045 0.187 0.428 111 G N 5.842 114.683 108.800 0.068 0.000 2.702 111 G HA2 0.392 nan 3.960 nan 0.000 0.254 111 G HA3 0.392 nan 3.960 nan 0.000 0.254 111 G C -1.409 173.509 174.900 0.029 0.000 1.380 111 G CA -0.932 44.222 45.100 0.090 0.000 1.042 111 G HN 0.298 8.518 8.290 0.051 0.101 0.557 112 K N -2.932 117.445 120.400 -0.037 0.000 2.358 112 K HA 0.244 nan 4.320 nan 0.000 0.200 112 K C -1.119 175.281 176.600 -0.333 0.000 1.030 112 K CA 0.146 56.309 56.287 -0.208 0.000 1.097 112 K CB 1.564 33.866 32.500 -0.329 0.000 0.862 112 K HN 0.251 8.810 8.250 0.019 -0.297 0.534 113 Y N -1.037 119.291 120.300 0.047 0.000 2.361 113 Y HA 0.427 nan 4.550 nan 0.000 0.332 113 Y C -1.242 174.706 175.900 0.079 0.000 1.101 113 Y CA -0.523 57.614 58.100 0.062 0.000 1.137 113 Y CB 2.156 40.644 38.460 0.046 0.000 1.207 113 Y HN -0.349 8.032 8.280 0.168 0.000 0.463 114 V N 2.565 122.657 119.914 0.297 0.000 2.435 114 V HA 0.594 nan 4.120 nan 0.000 0.290 114 V C -1.495 174.774 176.094 0.292 0.000 1.030 114 V CA -0.622 61.833 62.300 0.258 0.000 0.881 114 V CB 0.877 32.857 31.823 0.262 0.000 0.983 114 V HN 0.820 9.116 8.190 0.356 0.107 0.445 115 V N 6.097 126.166 119.914 0.257 0.000 2.531 115 V HA 0.669 nan 4.120 nan 0.000 0.301 115 V C -1.433 174.876 176.094 0.359 0.000 1.034 115 V CA -1.516 60.944 62.300 0.266 0.000 0.865 115 V CB 2.617 34.558 31.823 0.197 0.000 0.995 115 V HN 0.602 8.935 8.190 0.238 0.000 0.424 116 C N 7.162 126.659 119.300 0.328 0.000 2.303 116 C HA 1.041 nan 4.460 nan 0.000 0.326 116 C C -1.403 173.812 174.990 0.376 0.000 1.285 116 C CA -1.834 57.362 59.018 0.297 0.000 1.675 116 C CB -0.032 27.883 27.740 0.292 0.000 2.289 116 C HN 0.774 9.155 8.230 0.251 0.000 0.512 117 F N 1.030 121.067 119.950 0.145 0.000 2.645 117 F HA 0.660 nan 4.527 nan 0.000 0.310 117 F C -3.075 172.702 175.800 -0.039 0.000 1.102 117 F CA -2.372 55.701 58.000 0.122 0.000 0.952 117 F CB 2.593 41.669 39.000 0.126 0.000 1.326 117 F HN 0.979 9.021 8.300 -0.430 0.000 0.456 118 D N 1.050 121.556 120.400 0.176 0.000 2.461 118 D HA 0.589 nan 4.640 nan 0.000 0.240 118 D C -1.007 175.439 176.300 0.243 0.000 1.094 118 D CA -3.679 50.347 54.000 0.043 0.000 0.868 118 D CB 2.091 42.961 40.800 0.116 0.000 1.062 118 D HN 0.414 8.871 8.370 0.326 0.108 0.530 119 P HA -0.083 nan 4.420 nan 0.000 0.218 119 P C -0.873 176.562 177.300 0.225 0.000 1.149 119 P CA 1.451 64.743 63.100 0.320 0.000 0.817 119 P CB 0.449 32.344 31.700 0.324 0.000 0.785 120 L N -1.439 119.884 121.223 0.166 0.000 2.617 120 L HA 0.126 nan 4.340 nan 0.000 0.259 120 L C -2.655 174.282 176.870 0.112 0.000 0.995 120 L CA 0.078 55.015 54.840 0.161 0.000 0.899 120 L CB 2.501 44.639 42.059 0.132 0.000 1.181 120 L HN -0.844 7.589 8.230 0.129 -0.125 0.437 121 D N 4.425 124.887 120.400 0.103 0.000 2.256 121 D HA 0.251 nan 4.640 nan 0.000 0.250 121 D C 0.168 176.501 176.300 0.055 0.000 1.093 121 D CA -0.708 53.332 54.000 0.067 0.000 0.882 121 D CB 2.035 42.862 40.800 0.044 0.000 1.185 121 D HN 0.682 9.016 8.370 0.117 0.107 0.437 122 G N 3.375 112.205 108.800 0.051 0.000 2.132 122 G HA2 -0.378 nan 3.960 nan 0.000 0.228 122 G HA3 -0.378 nan 3.960 nan 0.000 0.228 122 G C 0.862 175.795 174.900 0.055 0.000 1.000 122 G CA 0.668 45.795 45.100 0.046 0.000 0.693 122 G HN 0.485 8.808 8.290 0.055 0.000 0.515 123 S N 1.196 116.932 115.700 0.059 0.000 2.440 123 S HA -0.367 nan 4.470 nan 0.000 0.240 123 S C 1.458 176.089 174.600 0.051 0.000 1.014 123 S CA 2.935 61.169 58.200 0.057 0.000 0.980 123 S CB -0.328 62.903 63.200 0.051 0.000 0.775 123 S HN -0.081 8.235 8.310 0.060 0.030 0.499 124 S N -0.006 115.726 115.700 0.053 0.000 2.515 124 S HA -0.128 nan 4.470 nan 0.000 0.231 124 S C 0.915 175.545 174.600 0.050 0.000 0.987 124 S CA 1.708 59.939 58.200 0.053 0.000 0.936 124 S CB -0.390 62.847 63.200 0.062 0.000 0.766 124 S HN 0.075 8.387 8.310 0.057 0.032 0.528 125 N N 0.343 119.072 118.700 0.049 0.000 2.422 125 N HA 0.106 nan 4.740 nan 0.000 0.181 125 N C 0.674 176.209 175.510 0.042 0.000 1.080 125 N CA 1.585 54.661 53.050 0.043 0.000 0.893 125 N CB 0.765 39.274 38.487 0.036 0.000 0.973 125 N HN -0.027 8.209 8.380 0.051 0.174 0.456 126 I N 0.156 120.754 120.570 0.046 0.000 2.113 126 I HA -0.489 nan 4.170 nan 0.000 0.242 126 I C 1.413 177.554 176.117 0.040 0.000 1.064 126 I CA 4.259 65.586 61.300 0.045 0.000 1.320 126 I CB -0.398 37.629 38.000 0.045 0.000 1.028 126 I HN -0.712 7.353 8.210 0.048 0.173 0.406 127 D N -0.527 119.896 120.400 0.038 0.000 2.265 127 D HA -0.186 nan 4.640 nan 0.000 0.208 127 D C 0.477 176.796 176.300 0.032 0.000 0.977 127 D CA 2.562 56.584 54.000 0.036 0.000 0.871 127 D CB -0.562 40.260 40.800 0.035 0.000 0.925 127 D HN 0.229 8.623 8.370 0.039 0.000 0.485 128 C N -3.104 116.215 119.300 0.032 0.000 2.791 128 C HA 0.109 nan 4.460 nan 0.000 0.270 128 C C 0.273 175.278 174.990 0.025 0.000 1.257 128 C CA -0.191 58.844 59.018 0.027 0.000 1.699 128 C CB 0.490 28.247 27.740 0.028 0.000 1.904 128 C HN -0.439 7.650 8.230 0.034 0.162 0.603 129 L N -4.321 116.920 121.223 0.029 0.000 4.089 129 L HA -0.511 nan 4.340 nan 0.000 0.408 129 L C -0.515 176.374 176.870 0.031 0.000 1.184 129 L CA 0.531 55.389 54.840 0.030 0.000 0.947 129 L CB -2.506 39.566 42.059 0.023 0.000 2.066 129 L HN -0.202 7.857 8.230 0.033 0.191 0.851 130 V N -2.168 117.764 119.914 0.030 0.000 3.003 130 V HA -0.002 nan 4.120 nan 0.000 0.305 130 V C 0.960 177.073 176.094 0.033 0.000 1.078 130 V CA 0.214 62.528 62.300 0.023 0.000 1.083 130 V CB 0.736 32.568 31.823 0.015 0.000 1.039 130 V HN -0.633 7.551 8.190 0.032 0.025 0.481 131 S N 2.800 118.514 115.700 0.023 0.000 2.558 131 S HA 0.062 nan 4.470 nan 0.000 0.291 131 S C -1.245 173.373 174.600 0.031 0.000 1.306 131 S CA 1.917 60.136 58.200 0.032 0.000 1.056 131 S CB 0.125 63.326 63.200 0.003 0.000 0.836 131 S HN 0.076 8.393 8.310 0.011 0.000 0.504 132 I N -4.111 116.502 120.570 0.071 0.000 3.279 132 I HA 1.039 nan 4.170 nan 0.000 0.315 132 I C -1.848 174.283 176.117 0.024 0.000 1.187 132 I CA -2.291 59.056 61.300 0.078 0.000 0.953 132 I CB 4.059 42.147 38.000 0.146 0.000 1.279 132 I HN -0.307 7.971 8.210 0.114 0.000 0.465 133 G N -2.259 106.542 108.800 0.002 0.000 2.550 133 G HA2 0.438 nan 3.960 nan 0.000 0.293 133 G HA3 0.438 nan 3.960 nan 0.000 0.293 133 G C -2.945 171.954 174.900 -0.001 0.000 1.402 133 G CA 0.118 45.089 45.100 -0.215 0.000 0.784 133 G HN -0.404 7.924 8.290 0.064 0.000 0.482 134 T N 1.950 116.498 114.554 -0.010 0.000 2.829 134 T HA 0.854 nan 4.350 nan 0.000 0.280 134 T C -1.106 173.716 174.700 0.203 0.000 0.999 134 T CA -0.334 61.877 62.100 0.185 0.000 0.983 134 T CB 1.385 70.424 68.868 0.286 0.000 0.968 134 T HN 0.164 8.293 8.240 -0.185 0.000 0.446 135 I N 5.140 125.845 120.570 0.224 0.000 2.509 135 I HA 0.971 nan 4.170 nan 0.000 0.293 135 I C -1.991 174.274 176.117 0.247 0.000 1.020 135 I CA -1.308 60.071 61.300 0.131 0.000 1.088 135 I CB 2.674 40.724 38.000 0.082 0.000 1.267 135 I HN 0.675 9.036 8.210 0.253 0.000 0.430 136 F N 2.384 122.411 119.950 0.129 0.000 2.601 136 F HA 0.911 nan 4.527 nan 0.000 0.309 136 F C -2.216 173.590 175.800 0.010 0.000 1.089 136 F CA -2.451 55.616 58.000 0.113 0.000 0.940 136 F CB 3.000 42.035 39.000 0.057 0.000 1.273 136 F HN 0.805 8.726 8.300 -0.631 0.000 0.450 137 G N -0.474 108.402 108.800 0.126 0.000 2.687 137 G HA2 0.765 nan 3.960 nan 0.000 0.301 137 G HA3 0.765 nan 3.960 nan 0.000 0.301 137 G C -3.004 171.816 174.900 -0.133 0.000 1.416 137 G CA -0.833 44.188 45.100 -0.131 0.000 1.005 137 G HN 0.782 9.222 8.290 0.251 0.000 0.509 138 I N 3.645 124.081 120.570 -0.224 0.000 2.433 138 I HA 0.807 nan 4.170 nan 0.000 0.292 138 I C -1.803 174.202 176.117 -0.186 0.000 1.001 138 I CA -1.153 60.074 61.300 -0.120 0.000 1.119 138 I CB 2.925 40.890 38.000 -0.058 0.000 1.289 138 I HN 1.023 8.959 8.210 -0.284 0.103 0.438 139 Y N 4.476 124.868 120.300 0.152 0.000 2.562 139 Y HA 0.598 nan 4.550 nan 0.000 0.343 139 Y C -1.695 174.338 175.900 0.223 0.000 1.025 139 Y CA -2.124 56.061 58.100 0.142 0.000 1.082 139 Y CB 3.738 42.250 38.460 0.087 0.000 1.264 139 Y HN 1.017 9.458 8.280 0.268 0.000 0.478 140 R N 0.597 121.283 120.500 0.311 0.000 2.368 140 R HA 0.455 nan 4.340 nan 0.000 0.302 140 R C -1.243 175.063 176.300 0.011 0.000 1.002 140 R CA -1.443 54.687 56.100 0.049 0.000 0.929 140 R CB 2.156 32.466 30.300 0.018 0.000 1.073 140 R HN 0.577 9.034 8.270 0.312 0.000 0.464 141 K N 5.614 125.966 120.400 -0.081 0.000 2.412 141 K HA -0.150 nan 4.320 nan 0.000 0.284 141 K C -0.370 176.199 176.600 -0.051 0.000 1.046 141 K CA 0.575 56.833 56.287 -0.049 0.000 0.999 141 K CB 0.139 32.603 32.500 -0.059 0.000 0.941 141 K HN 0.273 8.405 8.250 -0.198 0.000 0.474 142 N N 7.389 126.065 118.700 -0.039 0.000 2.501 142 N HA 0.198 nan 4.740 nan 0.000 0.245 142 N C -1.182 174.307 175.510 -0.035 0.000 0.974 142 N CA -0.020 53.009 53.050 -0.034 0.000 0.941 142 N CB -0.320 38.152 38.487 -0.025 0.000 1.122 142 N HN 0.257 8.611 8.380 -0.043 0.000 0.507 143 S N 3.883 119.564 115.700 -0.031 0.000 2.535 143 S HA -0.072 nan 4.470 nan 0.000 0.284 143 S C -1.673 172.912 174.600 -0.025 0.000 1.015 143 S CA -0.066 58.118 58.200 -0.026 0.000 1.139 143 S CB -0.500 62.683 63.200 -0.028 0.000 1.358 143 S HN -0.003 8.288 8.310 -0.032 0.000 0.446 144 T N -5.387 109.155 114.554 -0.021 0.000 3.407 144 T HA 0.257 nan 4.350 nan 0.000 0.308 144 T C -0.684 174.007 174.700 -0.014 0.000 0.919 144 T CA -0.128 61.961 62.100 -0.018 0.000 0.960 144 T CB 0.310 69.169 68.868 -0.015 0.000 1.193 144 T HN 0.002 8.231 8.240 -0.019 0.000 0.568 145 D N 2.143 122.534 120.400 -0.015 0.000 2.385 145 D HA 0.145 nan 4.640 nan 0.000 0.254 145 D C -0.913 175.381 176.300 -0.010 0.000 1.053 145 D CA -2.332 51.661 54.000 -0.011 0.000 0.992 145 D CB 0.726 41.519 40.800 -0.011 0.000 1.145 145 D HN -0.658 7.702 8.370 -0.017 0.000 0.523 146 E N -1.166 119.030 120.200 -0.007 0.000 2.829 146 E HA -0.156 nan 4.350 nan 0.000 0.264 146 E C -0.623 175.973 176.600 -0.006 0.000 0.922 146 E CA -0.264 56.133 56.400 -0.005 0.000 0.960 146 E CB -0.288 29.410 29.700 -0.003 0.000 0.918 146 E HN 0.253 8.609 8.360 -0.006 0.000 0.497 147 P HA 0.088 nan 4.420 nan 0.000 0.272 147 P C -1.277 176.021 177.300 -0.002 0.000 1.223 147 P CA -0.305 62.793 63.100 -0.004 0.000 0.784 147 P CB 0.765 32.467 31.700 0.002 0.000 0.923 148 S N 1.144 116.842 115.700 -0.004 0.000 2.661 148 S HA 0.159 nan 4.470 nan 0.000 0.268 148 S C 0.541 175.136 174.600 -0.008 0.000 1.162 148 S CA -0.916 57.281 58.200 -0.004 0.000 0.817 148 S CB 1.711 64.906 63.200 -0.008 0.000 1.141 148 S HN 0.436 9.045 8.310 -0.007 -0.304 0.477 149 E N 3.711 123.905 120.200 -0.010 0.000 2.147 149 E HA -0.360 nan 4.350 nan 0.000 0.199 149 E C 1.535 178.114 176.600 -0.034 0.000 1.005 149 E CA 3.566 59.955 56.400 -0.020 0.000 0.810 149 E CB -0.452 29.234 29.700 -0.023 0.000 0.736 149 E HN 0.407 8.762 8.360 -0.007 0.000 0.460 150 K N -1.352 119.027 120.400 -0.034 0.000 2.218 150 K HA -0.282 nan 4.320 nan 0.000 0.205 150 K C 2.467 179.028 176.600 -0.064 0.000 1.046 150 K CA 2.598 58.857 56.287 -0.046 0.000 0.933 150 K CB -0.238 32.240 32.500 -0.037 0.000 0.728 150 K HN -0.638 7.578 8.250 -0.026 0.018 0.454 151 D N -1.116 119.252 120.400 -0.053 0.000 2.264 151 D HA -0.138 nan 4.640 nan 0.000 0.208 151 D C 0.716 176.949 176.300 -0.113 0.000 0.966 151 D CA 2.593 56.553 54.000 -0.066 0.000 0.864 151 D CB -0.017 40.765 40.800 -0.029 0.000 0.933 151 D HN -0.117 8.074 8.370 -0.036 0.158 0.499 152 A N -2.598 120.169 122.820 -0.089 0.000 2.132 152 A HA 0.072 nan 4.320 nan 0.000 0.213 152 A C 0.827 178.283 177.584 -0.214 0.000 1.154 152 A CA 1.193 53.167 52.037 -0.106 0.000 0.753 152 A CB 0.667 19.675 19.000 0.013 0.000 0.826 152 A HN -0.124 7.843 8.150 -0.058 0.148 0.469 153 L N -0.611 120.509 121.223 -0.171 0.000 2.650 153 L HA -0.136 nan 4.340 nan 0.000 0.239 153 L C -0.724 176.022 176.870 -0.207 0.000 1.412 153 L CA -0.127 54.619 54.840 -0.156 0.000 1.219 153 L CB -2.218 39.782 42.059 -0.098 0.000 1.534 153 L HN -0.602 7.393 8.230 -0.132 0.156 0.430 154 Q N 1.467 121.045 119.800 -0.370 0.000 2.306 154 Q HA 0.293 nan 4.340 nan 0.000 0.265 154 Q C -2.155 173.738 176.000 -0.179 0.000 1.022 154 Q CA -3.170 52.420 55.803 -0.355 0.000 0.853 154 Q CB 1.598 29.949 28.738 -0.644 0.000 1.327 154 Q HN -0.380 7.504 8.270 -0.512 0.079 0.449 155 P HA 0.085 nan 4.420 nan 0.000 0.272 155 P C 0.330 177.737 177.300 0.179 0.000 1.223 155 P CA -0.525 62.605 63.100 0.050 0.000 0.784 155 P CB 1.263 32.984 31.700 0.036 0.000 0.923 156 G N 0.117 109.038 108.800 0.201 0.000 2.527 156 G HA2 -0.359 nan 3.960 nan 0.000 0.219 156 G HA3 -0.359 nan 3.960 nan 0.000 0.219 156 G C 1.533 176.594 174.900 0.269 0.000 1.117 156 G CA 1.718 46.974 45.100 0.261 0.000 0.759 156 G HN 0.791 9.163 8.290 0.137 0.000 0.556 157 R N 0.866 121.489 120.500 0.204 0.000 2.235 157 R HA -0.146 nan 4.340 nan 0.000 0.213 157 R C 0.949 177.378 176.300 0.215 0.000 1.059 157 R CA 1.509 57.719 56.100 0.184 0.000 0.997 157 R CB -0.201 30.164 30.300 0.108 0.000 0.884 157 R HN -0.483 7.819 8.270 0.159 0.064 0.462 158 N N -2.859 115.988 118.700 0.245 0.000 2.383 158 N HA 0.027 nan 4.740 nan 0.000 0.192 158 N C -0.118 175.593 175.510 0.335 0.000 1.141 158 N CA -0.140 53.062 53.050 0.252 0.000 0.851 158 N CB 0.184 38.788 38.487 0.195 0.000 0.976 158 N HN -0.216 8.168 8.380 0.261 0.153 0.465 159 L N -0.156 121.218 121.223 0.252 0.000 2.455 159 L HA -0.167 nan 4.340 nan 0.000 0.272 159 L C 0.407 177.246 176.870 -0.051 0.000 1.174 159 L CA 0.729 55.529 54.840 -0.066 0.000 0.869 159 L CB 0.352 42.142 42.059 -0.448 0.000 1.130 159 L HN -0.821 7.497 8.230 0.281 0.081 0.474 160 V N 2.743 122.623 119.914 -0.057 0.000 2.446 160 V HA -0.132 nan 4.120 nan 0.000 0.244 160 V C -0.824 175.211 176.094 -0.098 0.000 1.039 160 V CA 1.923 64.232 62.300 0.015 0.000 1.045 160 V CB 0.055 31.942 31.823 0.106 0.000 0.681 160 V HN 0.639 8.783 8.190 -0.077 0.000 0.459 161 A N -5.439 117.233 122.820 -0.247 0.000 2.606 161 A HA 0.728 nan 4.320 nan 0.000 0.293 161 A C -3.112 174.240 177.584 -0.386 0.000 1.082 161 A CA -0.884 50.996 52.037 -0.261 0.000 0.685 161 A CB 3.376 22.339 19.000 -0.062 0.000 1.284 161 A HN -0.693 7.298 8.150 -0.264 0.000 0.408 162 A N -1.403 121.204 122.820 -0.356 0.000 2.608 162 A HA 0.986 nan 4.320 nan 0.000 0.292 162 A C -2.358 174.973 177.584 -0.422 0.000 1.066 162 A CA -0.650 51.146 52.037 -0.401 0.000 0.676 162 A CB 3.100 21.809 19.000 -0.485 0.000 1.277 162 A HN 0.411 8.424 8.150 -0.228 0.000 0.413 163 G N -1.825 106.431 108.800 -0.906 0.000 2.335 163 G HA2 0.710 nan 3.960 nan 0.000 0.291 163 G HA3 0.710 nan 3.960 nan 0.000 0.291 163 G C -3.442 170.900 174.900 -0.930 0.000 1.261 163 G CA 1.105 45.726 45.100 -0.798 0.000 0.871 163 G HN 0.584 8.171 8.290 -1.172 0.000 0.491 164 Y N -5.251 114.744 120.300 -0.508 0.000 2.713 164 Y HA 0.866 nan 4.550 nan 0.000 0.335 164 Y C -3.143 172.710 175.900 -0.078 0.000 1.222 164 Y CA -2.116 55.832 58.100 -0.252 0.000 1.061 164 Y CB 2.333 40.665 38.460 -0.214 0.000 1.314 164 Y HN 0.196 8.058 8.280 -0.696 0.000 0.453 165 A N -1.625 121.266 122.820 0.117 0.000 2.355 165 A HA 0.829 nan 4.320 nan 0.000 0.317 165 A C -2.942 174.475 177.584 -0.278 0.000 1.094 165 A CA -1.892 50.102 52.037 -0.073 0.000 0.764 165 A CB 2.601 21.581 19.000 -0.032 0.000 1.230 165 A HN 0.712 8.956 8.150 0.157 0.000 0.448 166 L N 3.213 124.273 121.223 -0.272 0.000 2.325 166 L HA 0.663 nan 4.340 nan 0.000 0.281 166 L C -2.173 174.509 176.870 -0.313 0.000 1.004 166 L CA -1.563 53.086 54.840 -0.319 0.000 0.823 166 L CB 3.233 45.192 42.059 -0.167 0.000 1.236 166 L HN 0.685 8.706 8.230 -0.168 0.108 0.415 167 Y N 6.534 126.865 120.300 0.051 0.000 2.880 167 Y HA 0.380 nan 4.550 nan 0.000 0.329 167 Y C -0.562 175.353 175.900 0.025 0.000 1.156 167 Y CA -2.076 56.050 58.100 0.043 0.000 1.348 167 Y CB -1.853 36.634 38.460 0.045 0.000 1.280 167 Y HN 0.877 8.894 8.280 -0.440 0.000 0.516 168 G N 1.511 110.373 108.800 0.102 0.000 3.310 168 G HA2 0.323 nan 3.960 nan 0.000 0.176 168 G HA3 0.323 nan 3.960 nan 0.000 0.176 168 G C 0.255 175.192 174.900 0.063 0.000 1.307 168 G CA -1.009 44.130 45.100 0.064 0.000 0.935 168 G HN 0.015 8.358 8.290 0.089 0.000 0.628 169 S N 0.223 115.949 115.700 0.044 0.000 2.419 169 S HA -0.129 nan 4.470 nan 0.000 0.233 169 S C 0.312 174.936 174.600 0.040 0.000 1.016 169 S CA 2.070 60.292 58.200 0.036 0.000 0.974 169 S CB 0.376 63.592 63.200 0.026 0.000 0.786 169 S HN 0.375 8.708 8.310 0.039 0.000 0.492 170 A N 0.916 123.765 122.820 0.048 0.000 2.527 170 A HA 0.286 nan 4.320 nan 0.000 0.293 170 A C -2.025 175.605 177.584 0.077 0.000 1.117 170 A CA -0.500 51.568 52.037 0.051 0.000 0.723 170 A CB 2.526 21.551 19.000 0.041 0.000 1.313 170 A HN -0.765 7.387 8.150 0.049 0.028 0.411 171 T N 1.434 116.047 114.554 0.099 0.000 2.767 171 T HA 0.595 nan 4.350 nan 0.000 0.284 171 T C -1.738 173.067 174.700 0.175 0.000 0.973 171 T CA 0.419 62.621 62.100 0.171 0.000 0.996 171 T CB 0.456 69.471 68.868 0.245 0.000 0.927 171 T HN 0.485 8.767 8.240 0.071 0.000 0.456 172 M N 6.658 126.329 119.600 0.120 0.000 2.457 172 M HA 0.854 nan 4.480 nan 0.000 0.300 172 M C -2.763 173.554 176.300 0.029 0.000 1.141 172 M CA -1.060 54.299 55.300 0.098 0.000 0.901 172 M CB 4.275 36.835 32.600 -0.067 0.000 1.687 172 M HN 0.628 8.944 8.290 0.042 0.000 0.449 173 L N 5.220 126.455 121.223 0.021 0.000 2.313 173 L HA 0.772 nan 4.340 nan 0.000 0.283 173 L C -2.549 174.221 176.870 -0.166 0.000 1.013 173 L CA -0.955 53.773 54.840 -0.185 0.000 0.816 173 L CB 3.069 44.805 42.059 -0.539 0.000 1.236 173 L HN 0.769 9.091 8.230 0.153 0.000 0.419 174 V N 7.356 127.029 119.914 -0.402 0.000 2.409 174 V HA 0.689 nan 4.120 nan 0.000 0.291 174 V C -2.073 173.854 176.094 -0.278 0.000 1.020 174 V CA -1.391 60.666 62.300 -0.406 0.000 0.848 174 V CB 1.392 32.740 31.823 -0.792 0.000 0.990 174 V HN 1.024 8.875 8.190 -0.565 0.000 0.430 175 L N 8.638 129.834 121.223 -0.046 0.000 2.333 175 L HA 0.859 nan 4.340 nan 0.000 0.280 175 L C -2.687 174.232 176.870 0.081 0.000 1.004 175 L CA -1.505 53.367 54.840 0.054 0.000 0.820 175 L CB 4.131 46.288 42.059 0.163 0.000 1.247 175 L HN 0.606 8.837 8.230 0.002 0.000 0.416 176 A N 6.634 129.508 122.820 0.090 0.000 2.303 176 A HA 0.921 nan 4.320 nan 0.000 0.320 176 A C -2.166 175.581 177.584 0.272 0.000 1.192 176 A CA -1.490 50.666 52.037 0.200 0.000 0.821 176 A CB 1.982 21.158 19.000 0.293 0.000 1.188 176 A HN 0.915 9.087 8.150 0.037 0.000 0.492 177 M N 2.450 122.220 119.600 0.283 0.000 2.744 177 M HA 0.536 nan 4.480 nan 0.000 0.283 177 M C 0.838 177.293 176.300 0.258 0.000 1.275 177 M CA -1.111 54.347 55.300 0.264 0.000 0.796 177 M CB 4.138 36.846 32.600 0.181 0.000 1.739 177 M HN 0.545 8.978 8.290 0.239 0.000 0.454 178 V N 1.861 121.906 119.914 0.217 0.000 2.317 178 V HA -0.469 nan 4.120 nan 0.000 0.251 178 V C 1.182 177.331 176.094 0.092 0.000 1.065 178 V CA 3.734 66.122 62.300 0.147 0.000 1.049 178 V CB -0.192 31.702 31.823 0.118 0.000 0.651 178 V HN 0.992 9.303 8.190 0.202 0.000 0.450 179 N N -5.418 113.340 118.700 0.098 0.000 2.459 179 N HA -0.120 nan 4.740 nan 0.000 0.181 179 N C 0.694 176.252 175.510 0.081 0.000 1.046 179 N CA 0.780 53.878 53.050 0.080 0.000 0.904 179 N CB -0.026 38.511 38.487 0.084 0.000 0.964 179 N HN 0.061 8.483 8.380 0.115 0.026 0.444 180 G N -1.361 107.497 108.800 0.096 0.000 2.357 180 G HA2 -0.157 nan 3.960 nan 0.000 0.289 180 G HA3 -0.157 nan 3.960 nan 0.000 0.289 180 G C -2.970 171.987 174.900 0.095 0.000 1.302 180 G CA -0.480 44.663 45.100 0.072 0.000 0.936 180 G HN -0.447 7.745 8.290 0.118 0.169 0.513 181 V N 0.361 120.306 119.914 0.051 0.000 2.459 181 V HA 0.573 nan 4.120 nan 0.000 0.295 181 V C -1.310 174.762 176.094 -0.037 0.000 1.029 181 V CA -1.445 60.870 62.300 0.025 0.000 0.874 181 V CB 1.550 33.377 31.823 0.008 0.000 0.985 181 V HN 0.339 8.546 8.190 0.029 0.000 0.438 182 N N 5.711 124.354 118.700 -0.095 0.000 2.229 182 N HA 0.671 nan 4.740 nan 0.000 0.298 182 N C -2.176 173.088 175.510 -0.410 0.000 1.114 182 N CA -0.486 52.375 53.050 -0.315 0.000 0.776 182 N CB 5.024 43.202 38.487 -0.516 0.000 1.501 182 N HN 0.251 8.607 8.380 -0.039 0.000 0.474 183 C N 0.662 119.637 119.300 -0.540 0.000 2.345 183 C HA 0.879 nan 4.460 nan 0.000 0.323 183 C C -1.484 173.148 174.990 -0.597 0.000 1.276 183 C CA -0.871 57.910 59.018 -0.395 0.000 1.543 183 C CB 0.896 28.541 27.740 -0.157 0.000 2.211 183 C HN 0.947 8.744 8.230 -0.544 0.107 0.493 184 F N 3.364 123.254 119.950 -0.100 0.000 2.449 184 F HA 0.619 nan 4.527 nan 0.000 0.342 184 F C -1.708 174.190 175.800 0.163 0.000 1.127 184 F CA -1.841 56.159 58.000 0.001 0.000 0.975 184 F CB 2.370 41.344 39.000 -0.044 0.000 1.146 184 F HN 1.157 9.481 8.300 0.041 0.000 0.444 185 M N 4.482 124.244 119.600 0.271 0.000 2.180 185 M HA 0.520 nan 4.480 nan 0.000 0.358 185 M C -1.724 174.688 176.300 0.187 0.000 1.233 185 M CA -1.559 53.864 55.300 0.205 0.000 1.114 185 M CB 1.822 34.478 32.600 0.093 0.000 1.594 185 M HN 0.785 9.186 8.290 0.185 0.000 0.467 186 L N 6.817 128.076 121.223 0.060 0.000 2.360 186 L HA 0.216 nan 4.340 nan 0.000 0.276 186 L C -1.540 175.217 176.870 -0.189 0.000 1.121 186 L CA 0.248 54.877 54.840 -0.352 0.000 0.845 186 L CB 0.884 42.641 42.059 -0.505 0.000 1.143 186 L HN 0.410 8.725 8.230 0.142 0.000 0.452 187 D N 8.000 128.283 120.400 -0.195 0.000 2.456 187 D HA 0.360 nan 4.640 nan 0.000 0.219 187 D C -0.889 175.330 176.300 -0.135 0.000 1.126 187 D CA -3.428 50.506 54.000 -0.110 0.000 0.890 187 D CB 1.498 42.257 40.800 -0.068 0.000 1.025 187 D HN 0.207 8.424 8.370 -0.255 0.000 0.511 188 P HA -0.068 nan 4.420 nan 0.000 0.230 188 P C -0.337 176.918 177.300 -0.074 0.000 1.158 188 P CA 0.767 63.806 63.100 -0.103 0.000 0.769 188 P CB 0.035 31.689 31.700 -0.076 0.000 0.807 189 A N -0.302 122.483 122.820 -0.058 0.000 1.930 189 A HA -0.151 nan 4.320 nan 0.000 0.217 189 A C 1.003 178.560 177.584 -0.044 0.000 1.175 189 A CA 1.983 53.995 52.037 -0.042 0.000 0.627 189 A CB 0.261 19.242 19.000 -0.031 0.000 0.815 189 A HN 0.054 8.345 8.150 -0.058 -0.176 0.443 190 I N -9.025 111.513 120.570 -0.053 0.000 4.154 190 I HA 0.332 nan 4.170 nan 0.000 0.334 190 I C 0.633 176.712 176.117 -0.064 0.000 1.371 190 I CA -1.147 60.125 61.300 -0.047 0.000 1.110 190 I CB 1.006 38.987 38.000 -0.032 0.000 1.085 190 I HN -0.824 7.484 8.210 -0.062 -0.136 0.398 191 G N 1.863 110.603 108.800 -0.099 0.000 2.350 191 G HA2 -0.447 nan 3.960 nan 0.000 0.298 191 G HA3 -0.447 nan 3.960 nan 0.000 0.298 191 G C -1.826 172.989 174.900 -0.142 0.000 1.037 191 G CA 0.841 45.859 45.100 -0.135 0.000 1.074 191 G HN -0.008 8.115 8.290 -0.104 0.104 0.511 192 E N -1.426 118.668 120.200 -0.177 0.000 2.308 192 E HA 0.356 nan 4.350 nan 0.000 0.275 192 E C -1.846 174.665 176.600 -0.148 0.000 0.890 192 E CA -2.164 54.175 56.400 -0.102 0.000 0.754 192 E CB 4.092 33.779 29.700 -0.022 0.000 1.207 192 E HN -0.756 7.483 8.360 -0.201 0.000 0.426 193 F N 3.470 123.424 119.950 0.008 0.000 2.420 193 F HA 0.376 nan 4.527 nan 0.000 0.352 193 F C -0.391 175.484 175.800 0.126 0.000 1.108 193 F CA 0.221 58.253 58.000 0.054 0.000 1.162 193 F CB 0.895 39.891 39.000 -0.006 0.000 1.118 193 F HN 0.407 8.846 8.300 0.232 0.000 0.510 194 I N 3.430 124.198 120.570 0.331 0.000 2.378 194 I HA 0.461 nan 4.170 nan 0.000 0.291 194 I C -1.404 174.857 176.117 0.240 0.000 0.992 194 I CA -2.672 58.776 61.300 0.248 0.000 1.154 194 I CB 1.330 39.400 38.000 0.117 0.000 1.315 194 I HN 0.980 9.258 8.210 0.304 0.114 0.448 195 L N 8.970 130.307 121.223 0.190 0.000 2.500 195 L HA -0.012 nan 4.340 nan 0.000 0.272 195 L C -0.882 175.879 176.870 -0.182 0.000 1.149 195 L CA 1.242 55.931 54.840 -0.251 0.000 0.897 195 L CB -0.127 41.781 42.059 -0.252 0.000 1.178 195 L HN 0.274 8.662 8.230 0.263 0.000 0.473 196 V N 1.331 121.101 119.914 -0.240 0.000 3.612 196 V HA 0.405 nan 4.120 nan 0.000 0.268 196 V C -0.025 175.986 176.094 -0.137 0.000 1.365 196 V CA -0.644 61.581 62.300 -0.126 0.000 1.044 196 V CB 0.825 32.614 31.823 -0.056 0.000 0.820 196 V HN 0.809 8.781 8.190 -0.363 0.000 0.444 197 D N 2.054 122.323 120.400 -0.218 0.000 2.602 197 D HA 0.280 nan 4.640 nan 0.000 0.245 197 D C -2.058 174.107 176.300 -0.226 0.000 1.325 197 D CA -0.069 53.830 54.000 -0.167 0.000 0.952 197 D CB 2.991 43.719 40.800 -0.120 0.000 1.317 197 D HN -0.375 7.792 8.370 -0.338 0.000 0.577 198 R N 3.279 123.686 120.500 -0.155 0.000 2.368 198 R HA 0.145 nan 4.340 nan 0.000 0.302 198 R C -0.910 175.348 176.300 -0.069 0.000 1.002 198 R CA -0.233 55.790 56.100 -0.130 0.000 0.929 198 R CB 1.094 31.352 30.300 -0.070 0.000 1.073 198 R HN 0.270 8.474 8.270 -0.111 0.000 0.464 199 N N 1.202 119.873 118.700 -0.047 0.000 2.688 199 N HA -0.318 nan 4.740 nan 0.000 0.258 199 N C -0.175 175.320 175.510 -0.024 0.000 1.016 199 N CA 0.543 53.586 53.050 -0.012 0.000 0.747 199 N CB -0.598 37.895 38.487 0.010 0.000 0.895 199 N HN 0.240 8.584 8.380 -0.060 0.000 0.543 200 V N -1.961 117.930 119.914 -0.039 0.000 2.673 200 V HA -0.228 nan 4.120 nan 0.000 0.303 200 V C -0.886 175.195 176.094 -0.022 0.000 1.046 200 V CA 1.573 63.851 62.300 -0.035 0.000 1.126 200 V CB 0.572 32.370 31.823 -0.042 0.000 0.934 200 V HN -0.227 7.932 8.190 -0.051 0.000 0.487 201 K N 4.200 124.586 120.400 -0.023 0.000 2.471 201 K HA 0.247 nan 4.320 nan 0.000 0.252 201 K C -1.159 175.427 176.600 -0.023 0.000 0.938 201 K CA -1.779 54.496 56.287 -0.020 0.000 0.796 201 K CB 2.257 34.746 32.500 -0.019 0.000 1.161 201 K HN -0.131 8.102 8.250 -0.027 0.000 0.425 202 I N 3.196 123.755 120.570 -0.019 0.000 2.779 202 I HA -0.057 nan 4.170 nan 0.000 0.285 202 I C -0.168 175.932 176.117 -0.028 0.000 1.134 202 I CA 0.015 61.302 61.300 -0.021 0.000 1.398 202 I CB 1.354 39.351 38.000 -0.005 0.000 1.404 202 I HN 0.342 8.543 8.210 -0.014 0.000 0.587 203 K N 7.744 128.117 120.400 -0.044 0.000 2.414 203 K HA -0.069 nan 4.320 nan 0.000 0.272 203 K C 0.351 176.935 176.600 -0.028 0.000 0.993 203 K CA 0.815 57.070 56.287 -0.054 0.000 0.964 203 K CB 0.603 33.045 32.500 -0.097 0.000 0.925 203 K HN 0.315 8.533 8.250 -0.053 0.000 0.487 204 K N 1.127 121.515 120.400 -0.021 0.000 2.097 204 K HA -0.290 nan 4.320 nan 0.000 0.206 204 K C 0.128 176.737 176.600 0.014 0.000 1.049 204 K CA 2.696 58.982 56.287 -0.001 0.000 0.933 204 K CB 0.397 32.896 32.500 -0.001 0.000 0.717 204 K HN 0.371 8.604 8.250 -0.029 0.000 0.442 205 K N -3.376 117.024 120.400 -0.000 0.000 2.513 205 K HA 0.183 nan 4.320 nan 0.000 0.251 205 K C -1.343 175.232 176.600 -0.041 0.000 0.939 205 K CA -1.400 54.902 56.287 0.024 0.000 0.793 205 K CB 2.577 35.103 32.500 0.043 0.000 1.241 205 K HN -0.725 7.501 8.250 -0.026 0.009 0.431 206 G N 1.618 110.400 108.800 -0.030 0.000 2.753 206 G HA2 0.486 nan 3.960 nan 0.000 0.285 206 G HA3 0.486 nan 3.960 nan 0.000 0.285 206 G C -1.527 173.108 174.900 -0.441 0.000 1.344 206 G CA -1.566 43.435 45.100 -0.165 0.000 1.050 206 G HN 0.275 8.936 8.290 0.072 -0.328 0.532 207 S N -3.095 112.288 115.700 -0.527 0.000 2.952 207 S HA 0.138 nan 4.470 nan 0.000 0.251 207 S C -0.953 173.350 174.600 -0.495 0.000 1.021 207 S CA -0.431 57.205 58.200 -0.939 0.000 1.067 207 S CB 0.976 63.894 63.200 -0.471 0.000 1.002 207 S HN 0.190 8.315 8.310 -0.309 0.000 0.574 208 I N 0.929 121.435 120.570 -0.106 0.000 2.582 208 I HA 0.731 nan 4.170 nan 0.000 0.292 208 I C -2.224 174.130 176.117 0.395 0.000 1.066 208 I CA -0.796 60.611 61.300 0.178 0.000 1.053 208 I CB 4.239 42.336 38.000 0.161 0.000 1.241 208 I HN -0.809 7.349 8.210 -0.087 0.000 0.421 209 Y N 3.900 124.390 120.300 0.317 0.000 2.485 209 Y HA 0.792 nan 4.550 nan 0.000 0.345 209 Y C -2.630 173.409 175.900 0.231 0.000 0.998 209 Y CA -3.242 55.034 58.100 0.293 0.000 1.059 209 Y CB 2.855 41.463 38.460 0.246 0.000 1.234 209 Y HN 0.291 8.652 8.280 0.136 0.000 0.461 210 S N 1.199 117.038 115.700 0.232 0.000 2.707 210 S HA 0.400 nan 4.470 nan 0.000 0.303 210 S C -2.320 172.376 174.600 0.161 0.000 1.132 210 S CA -1.790 56.542 58.200 0.220 0.000 1.046 210 S CB 1.645 65.107 63.200 0.437 0.000 1.004 210 S HN 0.260 8.773 8.310 0.339 0.000 0.483 211 I N 2.891 123.439 120.570 -0.036 0.000 2.882 211 I HA 0.105 nan 4.170 nan 0.000 0.298 211 I C -2.631 173.025 176.117 -0.769 0.000 1.462 211 I CA -0.588 60.508 61.300 -0.341 0.000 1.000 211 I CB 4.117 42.042 38.000 -0.125 0.000 1.340 211 I HN -0.021 8.145 8.210 -0.074 0.000 0.462 212 N N 5.431 123.577 118.700 -0.924 0.000 2.508 212 N HA -0.033 nan 4.740 nan 0.000 0.253 212 N C 0.737 176.133 175.510 -0.190 0.000 1.145 212 N CA -0.633 51.974 53.050 -0.738 0.000 0.973 212 N CB -0.759 37.456 38.487 -0.453 0.000 1.305 212 N HN 0.540 8.490 8.380 -0.716 0.000 0.506 213 E N 6.074 126.195 120.200 -0.131 0.000 2.515 213 E HA -0.234 nan 4.350 nan 0.000 0.201 213 E C 1.617 178.097 176.600 -0.200 0.000 1.071 213 E CA 1.442 57.836 56.400 -0.010 0.000 0.880 213 E CB -0.395 29.337 29.700 0.053 0.000 0.828 213 E HN -0.055 8.185 8.360 -0.200 0.000 0.540 214 G N -0.236 108.361 108.800 -0.338 0.000 2.484 214 G HA2 -0.148 nan 3.960 nan 0.000 0.218 214 G HA3 -0.148 nan 3.960 nan 0.000 0.218 214 G C 0.520 175.122 174.900 -0.497 0.000 1.130 214 G CA 1.198 46.044 45.100 -0.423 0.000 0.784 214 G HN -0.070 8.204 8.290 -0.375 -0.210 0.543 215 Y N -0.805 119.285 120.300 -0.350 0.000 2.495 215 Y HA 0.091 nan 4.550 nan 0.000 0.293 215 Y C 0.548 175.780 175.900 -1.113 0.000 1.186 215 Y CA -2.315 55.469 58.100 -0.528 0.000 1.266 215 Y CB -1.705 36.565 38.460 -0.318 0.000 1.101 215 Y HN -0.588 7.393 8.280 -0.435 0.038 0.517 216 A N 1.304 123.592 122.820 -0.888 0.000 1.896 216 A HA -0.481 nan 4.320 nan 0.000 0.220 216 A C 1.857 179.144 177.584 -0.495 0.000 1.206 216 A CA 3.684 55.230 52.037 -0.818 0.000 0.647 216 A CB -0.820 17.988 19.000 -0.320 0.000 0.828 216 A HN -0.299 7.327 8.150 -0.584 0.173 0.455 217 K N -1.635 118.590 120.400 -0.292 0.000 2.173 217 K HA -0.276 nan 4.320 nan 0.000 0.207 217 K C 1.291 177.820 176.600 -0.120 0.000 1.046 217 K CA 2.725 58.921 56.287 -0.151 0.000 0.929 217 K CB -0.186 32.255 32.500 -0.098 0.000 0.720 217 K HN 0.139 8.228 8.250 -0.268 0.000 0.453 218 E N -4.147 115.951 120.200 -0.171 0.000 2.447 218 E HA -0.040 nan 4.350 nan 0.000 0.195 218 E C 0.297 176.955 176.600 0.096 0.000 1.028 218 E CA -0.282 56.092 56.400 -0.043 0.000 0.876 218 E CB 0.623 30.316 29.700 -0.012 0.000 0.885 218 E HN -0.204 7.810 8.360 -0.295 0.168 0.500 219 F N 0.248 120.198 119.950 0.000 0.000 2.506 219 F HA -0.129 nan 4.527 nan 0.000 0.351 219 F C 0.596 176.370 175.800 -0.044 0.000 1.136 219 F CA -0.848 57.138 58.000 -0.025 0.000 1.298 219 F CB -0.020 38.960 39.000 -0.032 0.000 1.145 219 F HN -0.480 7.557 8.300 -0.239 0.119 0.593 220 D N 0.511 120.993 120.400 0.137 0.000 2.358 220 D HA 0.111 nan 4.640 nan 0.000 0.244 220 D C 0.125 176.371 176.300 -0.090 0.000 1.163 220 D CA -1.563 52.444 54.000 0.012 0.000 0.945 220 D CB -0.621 40.179 40.800 -0.000 0.000 1.152 220 D HN 0.166 8.615 8.370 0.132 0.000 0.451 221 P HA -0.273 nan 4.420 nan 0.000 0.216 221 P C 0.639 177.608 177.300 -0.551 0.000 1.150 221 P CA 2.550 65.495 63.100 -0.259 0.000 0.837 221 P CB -0.031 31.577 31.700 -0.154 0.000 0.786 222 A N -1.214 121.109 122.820 -0.828 0.000 1.873 222 A HA -0.229 nan 4.320 nan 0.000 0.215 222 A C 2.455 179.700 177.584 -0.565 0.000 1.186 222 A CA 2.979 54.443 52.037 -0.956 0.000 0.616 222 A CB -0.804 17.300 19.000 -1.493 0.000 0.823 222 A HN -0.559 7.226 8.150 -0.720 -0.067 0.442 223 I N -2.287 118.002 120.570 -0.468 0.000 2.179 223 I HA -0.516 nan 4.170 nan 0.000 0.242 223 I C 1.939 177.983 176.117 -0.120 0.000 1.088 223 I CA 3.277 64.412 61.300 -0.276 0.000 1.357 223 I CB -1.175 36.598 38.000 -0.379 0.000 1.051 223 I HN -0.052 8.162 8.210 -0.504 -0.307 0.409 224 T N 1.877 116.391 114.554 -0.066 0.000 2.720 224 T HA -0.401 nan 4.350 nan 0.000 0.268 224 T C 2.005 176.693 174.700 -0.020 0.000 1.037 224 T CA 5.193 67.309 62.100 0.026 0.000 1.144 224 T CB -0.712 68.177 68.868 0.035 0.000 0.864 224 T HN -0.282 7.898 8.240 -0.099 0.000 0.444 225 E N 1.489 121.651 120.200 -0.063 0.000 2.106 225 E HA -0.348 nan 4.350 nan 0.000 0.192 225 E C 1.633 178.214 176.600 -0.032 0.000 0.984 225 E CA 3.000 59.381 56.400 -0.032 0.000 0.806 225 E CB 0.006 29.704 29.700 -0.002 0.000 0.750 225 E HN -0.456 7.825 8.360 -0.132 0.000 0.458 226 Y N 0.640 120.837 120.300 -0.171 0.000 2.114 226 Y HA -0.374 nan 4.550 nan 0.000 0.284 226 Y C 1.961 177.712 175.900 -0.249 0.000 1.143 226 Y CA 3.494 61.477 58.100 -0.196 0.000 1.135 226 Y CB 0.072 38.410 38.460 -0.203 0.000 0.980 226 Y HN -0.505 7.792 8.280 0.028 0.000 0.499 227 I N -1.766 118.670 120.570 -0.224 0.000 2.194 227 I HA -0.687 nan 4.170 nan 0.000 0.246 227 I C 1.869 177.782 176.117 -0.341 0.000 1.093 227 I CA 3.868 64.939 61.300 -0.383 0.000 1.355 227 I CB -0.388 37.541 38.000 -0.119 0.000 1.046 227 I HN 0.090 8.281 8.210 -0.033 0.000 0.413 228 Q N -0.848 118.858 119.800 -0.157 0.000 2.061 228 Q HA -0.354 nan 4.340 nan 0.000 0.204 228 Q C 2.246 178.202 176.000 -0.073 0.000 0.984 228 Q CA 3.167 58.948 55.803 -0.037 0.000 0.846 228 Q CB -0.586 28.143 28.738 -0.015 0.000 0.902 228 Q HN -0.411 7.785 8.270 -0.114 0.006 0.421 229 R N -2.672 117.705 120.500 -0.204 0.000 2.120 229 R HA -0.338 nan 4.340 nan 0.000 0.234 229 R C 1.965 178.050 176.300 -0.358 0.000 1.123 229 R CA 2.861 58.821 56.100 -0.232 0.000 0.975 229 R CB -0.145 29.994 30.300 -0.268 0.000 0.866 229 R HN -0.335 7.711 8.270 -0.230 0.086 0.446 230 K N -2.877 117.172 120.400 -0.586 0.000 2.155 230 K HA -0.112 nan 4.320 nan 0.000 0.203 230 K C 1.855 178.237 176.600 -0.362 0.000 1.052 230 K CA 2.479 58.367 56.287 -0.665 0.000 0.948 230 K CB 0.052 31.909 32.500 -1.071 0.000 0.728 230 K HN -0.295 7.439 8.250 -0.669 0.115 0.448 231 K N -2.012 118.206 120.400 -0.304 0.000 2.166 231 K HA -0.092 nan 4.320 nan 0.000 0.201 231 K C 1.032 177.273 176.600 -0.600 0.000 1.052 231 K CA 2.528 58.602 56.287 -0.356 0.000 0.969 231 K CB 0.995 33.315 32.500 -0.300 0.000 0.761 231 K HN -0.671 7.311 8.250 -0.290 0.094 0.459 232 F N -0.689 119.200 119.950 -0.101 0.000 2.564 232 F HA 0.348 nan 4.527 nan 0.000 0.361 232 F C -2.357 173.392 175.800 -0.085 0.000 1.161 232 F CA -2.962 54.997 58.000 -0.069 0.000 1.198 232 F CB 0.414 39.379 39.000 -0.058 0.000 1.424 232 F HN -0.240 8.092 8.300 0.053 0.000 0.517 233 P HA 0.121 nan 4.420 nan 0.000 0.262 233 P C -1.033 176.280 177.300 0.021 0.000 1.199 233 P CA -1.452 61.639 63.100 -0.015 0.000 0.763 233 P CB -0.071 31.617 31.700 -0.020 0.000 0.790 234 P HA -0.126 nan 4.420 nan 0.000 0.226 234 P C -0.997 176.310 177.300 0.011 0.000 1.153 234 P CA 2.013 65.120 63.100 0.012 0.000 0.777 234 P CB -0.339 31.361 31.700 -0.001 0.000 0.794 235 D N -3.664 116.742 120.400 0.009 0.000 2.388 235 D HA -0.079 nan 4.640 nan 0.000 0.221 235 D C 0.032 176.342 176.300 0.016 0.000 1.133 235 D CA -0.908 53.099 54.000 0.012 0.000 0.831 235 D CB -0.430 40.377 40.800 0.012 0.000 0.962 235 D HN -0.198 8.127 8.370 0.004 0.047 0.502 236 N N -0.938 117.774 118.700 0.020 0.000 2.741 236 N HA -0.371 nan 4.740 nan 0.000 0.250 236 N C -0.831 174.692 175.510 0.021 0.000 1.115 236 N CA 1.077 54.140 53.050 0.022 0.000 0.724 236 N CB -1.032 37.467 38.487 0.021 0.000 1.090 236 N HN -0.001 8.223 8.380 0.022 0.169 0.558 237 S N -1.712 114.002 115.700 0.023 0.000 2.693 237 S HA 0.127 nan 4.470 nan 0.000 0.276 237 S C -0.862 173.759 174.600 0.036 0.000 1.192 237 S CA -0.485 57.735 58.200 0.033 0.000 0.994 237 S CB 2.138 65.366 63.200 0.047 0.000 1.012 237 S HN -0.666 7.642 8.310 0.020 0.014 0.550 238 A N 1.280 124.128 122.820 0.046 0.000 2.498 238 A HA 0.146 nan 4.320 nan 0.000 0.239 238 A C -1.520 176.115 177.584 0.086 0.000 1.068 238 A CA -1.438 50.626 52.037 0.046 0.000 0.766 238 A CB -0.890 18.134 19.000 0.039 0.000 1.003 238 A HN 0.129 8.307 8.150 0.045 0.000 0.497 239 P HA 0.050 nan 4.420 nan 0.000 0.272 239 P C -1.546 175.899 177.300 0.241 0.000 1.230 239 P CA -0.400 62.743 63.100 0.071 0.000 0.788 239 P CB 0.509 32.182 31.700 -0.046 0.000 0.949 240 Y N -0.144 120.174 120.300 0.030 0.000 2.301 240 Y HA -0.019 nan 4.550 nan 0.000 0.328 240 Y C 0.960 176.959 175.900 0.165 0.000 1.242 240 Y CA -0.237 57.940 58.100 0.128 0.000 1.323 240 Y CB 0.898 39.498 38.460 0.234 0.000 1.266 240 Y HN -0.070 8.363 8.280 0.255 0.000 0.527 241 G N 0.099 109.031 108.800 0.221 0.000 2.507 241 G HA2 0.144 nan 3.960 nan 0.000 0.271 241 G HA3 0.144 nan 3.960 nan 0.000 0.271 241 G C -2.491 172.407 174.900 -0.003 0.000 1.189 241 G CA -0.694 44.467 45.100 0.101 0.000 0.859 241 G HN 0.466 8.845 8.290 0.149 0.000 0.542 242 A N 0.965 123.708 122.820 -0.128 0.000 2.337 242 A HA 0.864 nan 4.320 nan 0.000 0.329 242 A C -1.267 176.214 177.584 -0.172 0.000 1.146 242 A CA -0.717 51.089 52.037 -0.385 0.000 0.800 242 A CB 1.832 20.565 19.000 -0.444 0.000 1.220 242 A HN 0.075 8.192 8.150 -0.056 0.000 0.472 243 R N 2.073 122.495 120.500 -0.130 0.000 2.548 243 R HA 0.234 nan 4.340 nan 0.000 0.280 243 R C -2.266 174.123 176.300 0.149 0.000 1.061 243 R CA -0.821 55.284 56.100 0.008 0.000 0.915 243 R CB 4.012 34.320 30.300 0.013 0.000 1.210 243 R HN 0.079 8.222 8.270 -0.211 0.000 0.442 244 Y N 2.278 122.577 120.300 -0.001 0.000 2.412 244 Y HA -0.004 nan 4.550 nan 0.000 0.339 244 Y C -1.142 174.794 175.900 0.060 0.000 1.151 244 Y CA -0.204 57.930 58.100 0.057 0.000 1.355 244 Y CB 0.316 38.804 38.460 0.048 0.000 1.120 244 Y HN -0.263 8.102 8.280 0.140 0.000 0.529 245 V N 5.222 125.038 119.914 -0.164 0.000 2.407 245 V HA -0.205 nan 4.120 nan 0.000 0.248 245 V C 0.544 176.500 176.094 -0.231 0.000 1.055 245 V CA 2.314 64.524 62.300 -0.150 0.000 1.049 245 V CB -0.057 31.693 31.823 -0.122 0.000 0.662 245 V HN 0.618 8.997 8.190 -0.124 -0.264 0.455 246 G N -2.537 105.931 108.800 -0.554 0.000 2.176 246 G HA2 -0.324 nan 3.960 nan 0.000 0.232 246 G HA3 -0.324 nan 3.960 nan 0.000 0.232 246 G C -0.856 173.952 174.900 -0.155 0.000 0.986 246 G CA -0.237 44.646 45.100 -0.362 0.000 0.643 246 G HN -0.343 7.604 8.290 -0.895 -0.194 0.522 247 S N 0.834 116.429 115.700 -0.174 0.000 2.707 247 S HA 0.302 nan 4.470 nan 0.000 0.303 247 S C -0.160 174.336 174.600 -0.172 0.000 1.132 247 S CA -1.924 56.214 58.200 -0.104 0.000 1.046 247 S CB 1.391 64.542 63.200 -0.081 0.000 1.004 247 S HN -0.727 7.474 8.310 -0.238 -0.033 0.483 248 M N 6.852 126.362 119.600 -0.150 0.000 2.088 248 M HA -0.412 nan 4.480 nan 0.000 0.256 248 M C 0.923 176.967 176.300 -0.425 0.000 1.071 248 M CA 4.328 59.438 55.300 -0.316 0.000 1.097 248 M CB -0.114 32.375 32.600 -0.184 0.000 1.315 248 M HN 0.735 8.989 8.290 -0.061 0.000 0.406 249 V N -2.753 116.958 119.914 -0.338 0.000 2.392 249 V HA -0.451 nan 4.120 nan 0.000 0.249 249 V C 1.760 177.641 176.094 -0.356 0.000 1.059 249 V CA 3.832 65.858 62.300 -0.456 0.000 1.051 249 V CB -1.690 29.916 31.823 -0.362 0.000 0.658 249 V HN -0.039 8.008 8.190 -0.239 0.000 0.455 250 A N -0.805 121.876 122.820 -0.231 0.000 1.897 250 A HA -0.278 nan 4.320 nan 0.000 0.215 250 A C 1.971 179.469 177.584 -0.143 0.000 1.181 250 A CA 3.282 55.238 52.037 -0.135 0.000 0.620 250 A CB -0.688 18.252 19.000 -0.099 0.000 0.821 250 A HN -0.275 7.640 8.150 -0.216 0.105 0.443 251 D N -0.667 119.589 120.400 -0.239 0.000 2.097 251 D HA -0.207 nan 4.640 nan 0.000 0.197 251 D C 2.563 178.697 176.300 -0.277 0.000 0.984 251 D CA 3.713 57.580 54.000 -0.222 0.000 0.826 251 D CB -0.054 40.599 40.800 -0.244 0.000 0.973 251 D HN -0.205 7.993 8.370 -0.287 0.000 0.460 252 V N 0.228 119.852 119.914 -0.483 0.000 2.295 252 V HA -0.387 nan 4.120 nan 0.000 0.246 252 V C 1.661 177.658 176.094 -0.162 0.000 1.049 252 V CA 4.694 66.774 62.300 -0.367 0.000 1.024 252 V CB -0.683 30.862 31.823 -0.464 0.000 0.648 252 V HN 0.719 8.426 8.190 -0.619 0.112 0.447 253 H N 0.023 118.949 119.070 -0.241 0.000 2.387 253 H HA -0.315 nan 4.556 nan 0.000 0.299 253 H C 1.873 177.207 175.328 0.010 0.000 1.099 253 H CA 3.810 59.836 56.048 -0.036 0.000 1.315 253 H CB 0.096 29.877 29.762 0.032 0.000 1.380 253 H HN -0.189 7.966 8.280 -0.208 0.000 0.513 254 R N -1.811 118.655 120.500 -0.057 0.000 2.092 254 R HA -0.265 nan 4.340 nan 0.000 0.231 254 R C 2.197 178.497 176.300 -0.000 0.000 1.119 254 R CA 3.493 59.564 56.100 -0.048 0.000 0.970 254 R CB -0.139 30.155 30.300 -0.010 0.000 0.864 254 R HN -0.367 7.878 8.270 -0.026 0.010 0.440 255 T N 2.941 117.500 114.554 0.008 0.000 2.708 255 T HA -0.218 nan 4.350 nan 0.000 0.266 255 T C 2.373 177.084 174.700 0.020 0.000 1.037 255 T CA 4.693 66.827 62.100 0.057 0.000 1.146 255 T CB -0.590 68.328 68.868 0.083 0.000 0.865 255 T HN -0.364 7.755 8.240 -0.023 0.107 0.435 256 L N 0.890 122.096 121.223 -0.028 0.000 2.046 256 L HA -0.255 nan 4.340 nan 0.000 0.208 256 L C 1.163 177.990 176.870 -0.071 0.000 1.077 256 L CA 3.305 58.123 54.840 -0.036 0.000 0.747 256 L CB -0.063 41.990 42.059 -0.009 0.000 0.896 256 L HN -0.046 8.157 8.230 -0.044 0.000 0.432 257 V N -2.725 117.106 119.914 -0.137 0.000 2.535 257 V HA -0.190 nan 4.120 nan 0.000 0.246 257 V C 1.499 177.608 176.094 0.026 0.000 1.045 257 V CA 3.153 65.393 62.300 -0.101 0.000 1.058 257 V CB 0.048 31.742 31.823 -0.215 0.000 0.689 257 V HN -0.655 7.413 8.190 -0.204 0.000 0.461 258 Y N -1.029 119.215 120.300 -0.092 0.000 2.498 258 Y HA 0.179 nan 4.550 nan 0.000 0.259 258 Y C -0.462 175.411 175.900 -0.044 0.000 1.086 258 Y CA 0.679 58.742 58.100 -0.061 0.000 1.287 258 Y CB 2.764 41.191 38.460 -0.054 0.000 1.146 258 Y HN 0.002 8.341 8.280 0.099 0.000 0.523 259 G N -3.208 105.574 108.800 -0.030 0.000 2.662 259 G HA2 -0.342 nan 3.960 nan 0.000 0.686 259 G HA3 -0.342 nan 3.960 nan 0.000 0.686 259 G C -1.365 173.551 174.900 0.028 0.000 1.271 259 G CA -0.585 44.479 45.100 -0.059 0.000 0.816 259 G HN -0.408 7.794 8.290 0.037 0.110 0.608 260 G N -1.174 107.666 108.800 0.066 0.000 2.306 260 G HA2 -0.186 nan 3.960 nan 0.000 0.262 260 G HA3 -0.186 nan 3.960 nan 0.000 0.262 260 G C -2.852 172.181 174.900 0.222 0.000 1.263 260 G CA -0.342 44.857 45.100 0.166 0.000 1.088 260 G HN -0.104 8.217 8.290 0.052 0.000 0.489 261 I N -0.209 120.539 120.570 0.297 0.000 2.722 261 I HA 0.966 nan 4.170 nan 0.000 0.295 261 I C -2.942 173.375 176.117 0.333 0.000 1.161 261 I CA -2.446 59.025 61.300 0.285 0.000 1.032 261 I CB 3.837 42.011 38.000 0.290 0.000 1.244 261 I HN -0.210 8.202 8.210 0.337 0.000 0.421 262 F N 8.312 128.351 119.950 0.149 0.000 2.532 262 F HA 0.872 nan 4.527 nan 0.000 0.321 262 F C -2.710 173.173 175.800 0.139 0.000 1.089 262 F CA -2.256 55.840 58.000 0.160 0.000 0.926 262 F CB 4.258 43.335 39.000 0.129 0.000 1.168 262 F HN 0.671 9.166 8.300 0.324 0.000 0.459 263 M N 5.388 124.556 119.600 -0.720 0.000 2.378 263 M HA 0.437 nan 4.480 nan 0.000 0.289 263 M C -2.540 173.374 176.300 -0.643 0.000 1.136 263 M CA -0.339 54.641 55.300 -0.533 0.000 0.917 263 M CB 4.249 36.687 32.600 -0.271 0.000 1.669 263 M HN 0.576 8.379 8.290 -0.812 0.000 0.461 264 Y N 3.087 123.125 120.300 -0.436 0.000 2.544 264 Y HA 0.442 nan 4.550 nan 0.000 0.347 264 Y C -3.178 172.640 175.900 -0.136 0.000 1.089 264 Y CA -2.626 55.341 58.100 -0.222 0.000 1.230 264 Y CB 2.292 40.697 38.460 -0.091 0.000 1.101 264 Y HN 0.615 8.792 8.280 -0.172 0.000 0.641 265 P HA 0.196 nan 4.420 nan 0.000 0.282 265 P C -1.720 175.627 177.300 0.078 0.000 1.287 265 P CA -1.361 61.735 63.100 -0.006 0.000 0.792 265 P CB 1.144 32.761 31.700 -0.137 0.000 1.163 266 A N -1.829 121.025 122.820 0.056 0.000 2.407 266 A HA 0.116 nan 4.320 nan 0.000 0.248 266 A C -1.480 176.146 177.584 0.069 0.000 1.082 266 A CA 0.224 52.299 52.037 0.063 0.000 0.785 266 A CB 0.806 19.831 19.000 0.042 0.000 1.020 266 A HN 0.251 8.423 8.150 0.037 0.000 0.489 267 N N 0.483 119.205 118.700 0.035 0.000 3.261 267 N HA 0.135 nan 4.740 nan 0.000 0.248 267 N C 0.398 175.898 175.510 -0.016 0.000 1.498 267 N CA -0.481 52.577 53.050 0.013 0.000 0.884 267 N CB 1.397 39.854 38.487 -0.051 0.000 1.428 267 N HN -0.362 8.033 8.380 0.025 0.000 0.517 268 K N -2.338 118.052 120.400 -0.016 0.000 2.242 268 K HA -0.352 nan 4.320 nan 0.000 0.206 268 K C 0.644 177.237 176.600 -0.010 0.000 1.045 268 K CA 2.706 58.991 56.287 -0.003 0.000 0.930 268 K CB -0.122 32.385 32.500 0.012 0.000 0.726 268 K HN 0.339 8.584 8.250 -0.009 0.000 0.462 269 K N 0.354 120.725 120.400 -0.049 0.000 2.081 269 K HA -0.065 nan 4.320 nan 0.000 0.230 269 K C -0.918 175.676 176.600 -0.010 0.000 1.199 269 K CA -1.634 54.634 56.287 -0.032 0.000 1.130 269 K CB -2.129 30.312 32.500 -0.099 0.000 1.386 269 K HN -0.246 8.312 8.250 -0.102 -0.369 0.280 270 S N 3.738 119.438 115.700 0.000 0.000 3.223 270 S HA -0.213 nan 4.470 nan 0.000 0.856 270 S C -1.001 173.603 174.600 0.007 0.000 1.073 270 S CA -0.289 57.913 58.200 0.003 0.000 1.177 270 S CB 0.183 63.382 63.200 -0.002 0.000 0.847 270 S HN 0.271 8.551 8.310 0.004 0.033 0.266 271 P HA -0.070 nan 4.420 nan 0.000 0.230 271 P C -1.052 176.255 177.300 0.012 0.000 1.158 271 P CA 1.393 64.502 63.100 0.015 0.000 0.769 271 P CB 0.001 31.709 31.700 0.013 0.000 0.807 272 K N -4.565 115.838 120.400 0.004 0.000 2.387 272 K HA 0.027 nan 4.320 nan 0.000 0.198 272 K C 0.236 176.830 176.600 -0.009 0.000 1.022 272 K CA -0.426 55.858 56.287 -0.004 0.000 1.128 272 K CB 0.076 32.570 32.500 -0.009 0.000 0.853 272 K HN -0.479 7.707 8.250 0.003 0.065 0.523 273 G N -0.476 108.327 108.800 0.005 0.000 2.757 273 G HA2 -0.387 nan 3.960 nan 0.000 0.638 273 G HA3 -0.387 nan 3.960 nan 0.000 0.638 273 G C -1.799 173.060 174.900 -0.069 0.000 1.344 273 G CA -0.310 44.792 45.100 0.003 0.000 0.855 273 G HN -0.509 7.629 8.290 0.014 0.160 0.537 274 K N 0.063 120.327 120.400 -0.226 0.000 2.306 274 K HA 0.090 nan 4.320 nan 0.000 0.200 274 K C 0.452 176.898 176.600 -0.256 0.000 1.083 274 K CA 0.144 56.261 56.287 -0.284 0.000 0.959 274 K CB 1.056 33.253 32.500 -0.504 0.000 0.994 274 K HN 0.168 8.223 8.250 -0.324 0.000 0.492 275 L N 0.165 121.192 121.223 -0.327 0.000 2.490 275 L HA -0.073 nan 4.340 nan 0.000 0.274 275 L C -0.592 176.201 176.870 -0.129 0.000 1.201 275 L CA 0.256 54.989 54.840 -0.178 0.000 0.869 275 L CB -0.032 41.957 42.059 -0.117 0.000 1.123 275 L HN -0.245 7.703 8.230 -0.470 0.000 0.484 276 R N 1.549 121.967 120.500 -0.137 0.000 2.390 276 R HA 0.115 nan 4.340 nan 0.000 0.291 276 R C 0.621 176.733 176.300 -0.313 0.000 1.070 276 R CA 0.457 56.400 56.100 -0.262 0.000 1.014 276 R CB 0.484 30.532 30.300 -0.420 0.000 1.007 276 R HN 0.428 9.050 8.270 -0.090 -0.405 0.466 277 L N 6.019 127.085 121.223 -0.263 0.000 1.976 277 L HA -0.240 nan 4.340 nan 0.000 0.209 277 L C 0.662 177.416 176.870 -0.193 0.000 1.071 277 L CA 3.725 58.458 54.840 -0.178 0.000 0.746 277 L CB 0.096 42.089 42.059 -0.110 0.000 0.890 277 L HN 0.787 8.769 8.230 -0.233 0.107 0.432 278 L N -3.449 117.604 121.223 -0.282 0.000 2.017 278 L HA -0.361 nan 4.340 nan 0.000 0.208 278 L C 0.751 177.579 176.870 -0.070 0.000 1.073 278 L CA 2.924 57.683 54.840 -0.135 0.000 0.745 278 L CB 0.123 42.144 42.059 -0.063 0.000 0.894 278 L HN -0.010 8.006 8.230 -0.357 0.000 0.432 279 Y N -11.304 109.014 120.300 0.030 0.000 2.531 279 Y HA 0.114 nan 4.550 nan 0.000 0.249 279 Y C -0.857 175.052 175.900 0.015 0.000 1.168 279 Y CA -1.882 56.233 58.100 0.024 0.000 1.226 279 Y CB -0.158 38.306 38.460 0.007 0.000 1.177 279 Y HN -0.525 7.047 8.280 -1.180 0.000 0.527 280 E N -1.095 119.106 120.200 0.001 0.000 2.940 280 E HA 0.094 nan 4.350 nan 0.000 0.203 280 E C 1.463 178.057 176.600 -0.010 0.000 0.995 280 E CA 1.087 57.502 56.400 0.025 0.000 1.396 280 E CB 1.987 31.704 29.700 0.028 0.000 1.310 280 E HN -0.670 7.591 8.360 -0.166 0.000 0.613 281 C N 1.202 120.481 119.300 -0.035 0.000 2.508 281 C HA -0.201 nan 4.460 nan 0.000 0.280 281 C C 1.626 176.626 174.990 0.017 0.000 1.262 281 C CA 4.970 63.987 59.018 -0.001 0.000 1.706 281 C CB -0.972 26.759 27.740 -0.015 0.000 2.078 281 C HN 0.418 8.597 8.230 -0.086 0.000 0.480 282 N N 0.082 118.788 118.700 0.011 0.000 2.043 282 N HA -0.228 nan 4.740 nan 0.000 0.193 282 N C -1.004 174.539 175.510 0.056 0.000 1.037 282 N CA 4.914 57.992 53.050 0.048 0.000 0.851 282 N CB -1.647 36.878 38.487 0.063 0.000 1.027 282 N HN 0.121 8.490 8.380 -0.019 0.000 0.422 283 P HA -0.248 nan 4.420 nan 0.000 0.216 283 P C 1.271 178.603 177.300 0.053 0.000 1.153 283 P CA 3.184 66.267 63.100 -0.028 0.000 0.858 283 P CB -0.215 31.433 31.700 -0.086 0.000 0.789 284 M N -3.683 115.940 119.600 0.038 0.000 2.132 284 M HA -0.221 nan 4.480 nan 0.000 0.263 284 M C 2.155 178.502 176.300 0.078 0.000 1.065 284 M CA 1.576 56.904 55.300 0.046 0.000 1.122 284 M CB -1.316 31.270 32.600 -0.023 0.000 1.365 284 M HN -0.807 7.491 8.290 0.015 0.000 0.411 285 A N 0.090 122.958 122.820 0.080 0.000 1.908 285 A HA -0.295 nan 4.320 nan 0.000 0.218 285 A C 1.770 179.403 177.584 0.083 0.000 1.181 285 A CA 3.197 55.279 52.037 0.075 0.000 0.627 285 A CB -1.085 17.957 19.000 0.070 0.000 0.818 285 A HN 0.536 8.728 8.150 0.070 0.000 0.445 286 Y N -1.011 119.292 120.300 0.004 0.000 2.200 286 Y HA -0.429 nan 4.550 nan 0.000 0.290 286 Y C 2.048 177.952 175.900 0.007 0.000 1.137 286 Y CA 4.094 62.195 58.100 0.002 0.000 1.163 286 Y CB 0.293 38.742 38.460 -0.018 0.000 0.988 286 Y HN 0.044 8.450 8.280 0.226 0.010 0.518 287 V N 0.205 120.249 119.914 0.216 0.000 2.358 287 V HA -0.514 nan 4.120 nan 0.000 0.246 287 V C 2.270 178.393 176.094 0.049 0.000 1.047 287 V CA 4.676 67.063 62.300 0.145 0.000 1.035 287 V CB -0.849 31.081 31.823 0.179 0.000 0.658 287 V HN 0.058 8.392 8.190 0.240 0.000 0.452 288 M N -1.525 118.102 119.600 0.045 0.000 2.067 288 M HA -0.416 nan 4.480 nan 0.000 0.260 288 M C 2.420 178.705 176.300 -0.024 0.000 1.069 288 M CA 2.456 57.769 55.300 0.021 0.000 1.117 288 M CB -1.479 31.142 32.600 0.035 0.000 1.334 288 M HN 0.118 8.450 8.290 0.069 0.000 0.407 289 E N -0.280 119.882 120.200 -0.064 0.000 2.058 289 E HA -0.371 nan 4.350 nan 0.000 0.194 289 E C 2.998 179.519 176.600 -0.132 0.000 0.997 289 E CA 3.182 59.519 56.400 -0.105 0.000 0.801 289 E CB -0.340 29.274 29.700 -0.144 0.000 0.746 289 E HN 0.191 8.518 8.360 -0.055 0.000 0.450 290 K N -1.796 118.489 120.400 -0.193 0.000 2.280 290 K HA -0.210 nan 4.320 nan 0.000 0.202 290 K C 1.547 178.109 176.600 -0.062 0.000 1.047 290 K CA 1.804 58.002 56.287 -0.149 0.000 0.942 290 K CB -0.579 31.831 32.500 -0.150 0.000 0.739 290 K HN -0.162 7.937 8.250 -0.251 0.000 0.457 291 A N -5.393 117.402 122.820 -0.041 0.000 2.218 291 A HA 0.116 nan 4.320 nan 0.000 0.209 291 A C -0.061 177.511 177.584 -0.020 0.000 1.168 291 A CA 0.309 52.335 52.037 -0.018 0.000 0.804 291 A CB 0.231 19.231 19.000 -0.001 0.000 0.834 291 A HN -0.303 7.674 8.150 -0.045 0.146 0.482 292 G N -4.123 104.660 108.800 -0.028 0.000 2.131 292 G HA2 -0.265 nan 3.960 nan 0.000 0.201 292 G HA3 -0.265 nan 3.960 nan 0.000 0.201 292 G C -0.420 174.472 174.900 -0.012 0.000 1.000 292 G CA -0.344 44.743 45.100 -0.022 0.000 0.680 292 G HN -0.260 7.813 8.290 -0.042 0.192 0.514 293 G N -0.461 108.333 108.800 -0.010 0.000 3.075 293 G HA2 0.779 nan 3.960 nan 0.000 0.253 293 G HA3 0.779 nan 3.960 nan 0.000 0.253 293 G C -2.027 172.873 174.900 0.001 0.000 1.353 293 G CA -1.256 43.847 45.100 0.004 0.000 1.051 293 G HN -0.075 8.103 8.290 -0.017 0.103 0.553 294 L N -1.703 119.527 121.223 0.012 0.000 2.333 294 L HA 0.336 nan 4.340 nan 0.000 0.263 294 L C -2.153 174.727 176.870 0.017 0.000 1.014 294 L CA -0.942 53.901 54.840 0.005 0.000 0.820 294 L CB 4.094 46.153 42.059 0.000 0.000 1.352 294 L HN -0.138 8.107 8.230 0.025 0.000 0.421 295 A N -0.802 122.023 122.820 0.009 0.000 2.446 295 A HA 0.675 nan 4.320 nan 0.000 0.282 295 A C -2.070 175.512 177.584 -0.005 0.000 1.102 295 A CA -0.418 51.631 52.037 0.020 0.000 0.737 295 A CB 2.233 21.253 19.000 0.033 0.000 1.212 295 A HN 0.228 8.377 8.150 -0.002 0.000 0.434 296 T N 4.159 118.698 114.554 -0.024 0.000 2.865 296 T HA 0.665 nan 4.350 nan 0.000 0.294 296 T C -0.614 174.034 174.700 -0.086 0.000 1.119 296 T CA -1.856 60.207 62.100 -0.062 0.000 1.007 296 T CB 3.296 72.108 68.868 -0.092 0.000 1.225 296 T HN 0.618 8.849 8.240 -0.015 0.000 0.515 297 T N -0.080 114.402 114.554 -0.120 0.000 3.069 297 T HA 0.451 nan 4.350 nan 0.000 0.252 297 T C 1.151 175.682 174.700 -0.282 0.000 1.053 297 T CA -1.458 60.556 62.100 -0.142 0.000 0.964 297 T CB 0.697 69.498 68.868 -0.111 0.000 1.005 297 T HN 0.594 8.764 8.240 -0.117 0.000 0.532 298 G N 1.909 110.488 108.800 -0.369 0.000 2.313 298 G HA2 -0.290 nan 3.960 nan 0.000 0.215 298 G HA3 -0.290 nan 3.960 nan 0.000 0.215 298 G C -0.265 174.320 174.900 -0.525 0.000 1.023 298 G CA 0.607 45.260 45.100 -0.746 0.000 0.626 298 G HN 0.266 8.327 8.290 -0.261 0.072 0.503 299 K N 0.176 120.389 120.400 -0.313 0.000 2.286 299 K HA 0.045 nan 4.320 nan 0.000 0.203 299 K C -0.088 176.444 176.600 -0.113 0.000 1.078 299 K CA 1.030 57.211 56.287 -0.176 0.000 0.957 299 K CB 1.634 34.058 32.500 -0.126 0.000 1.018 299 K HN -0.359 7.615 8.250 -0.287 0.103 0.484 300 E N -1.907 118.232 120.200 -0.103 0.000 2.392 300 E HA 0.275 nan 4.350 nan 0.000 0.269 300 E C -2.363 174.201 176.600 -0.059 0.000 0.924 300 E CA -2.096 54.265 56.400 -0.066 0.000 0.784 300 E CB 3.477 33.149 29.700 -0.047 0.000 1.292 300 E HN -0.613 7.674 8.360 -0.122 0.000 0.447 301 A N -0.788 122.010 122.820 -0.038 0.000 2.450 301 A HA 0.121 nan 4.320 nan 0.000 0.255 301 A C 1.351 178.927 177.584 -0.014 0.000 1.096 301 A CA 0.003 52.025 52.037 -0.025 0.000 0.778 301 A CB 0.457 19.448 19.000 -0.015 0.000 1.031 301 A HN 0.408 8.539 8.150 -0.032 0.000 0.494 302 V N 4.809 124.719 119.914 -0.008 0.000 2.380 302 V HA -0.423 nan 4.120 nan 0.000 0.251 302 V C 1.885 177.994 176.094 0.024 0.000 1.063 302 V CA 3.984 66.286 62.300 0.005 0.000 1.055 302 V CB -0.563 31.270 31.823 0.015 0.000 0.657 302 V HN 0.013 8.196 8.190 -0.010 0.000 0.455 303 L N -3.607 117.639 121.223 0.038 0.000 2.362 303 L HA -0.330 nan 4.340 nan 0.000 0.219 303 L C 1.176 178.079 176.870 0.057 0.000 1.134 303 L CA 2.419 57.299 54.840 0.066 0.000 0.807 303 L CB -0.761 41.344 42.059 0.077 0.000 0.927 303 L HN -0.100 8.132 8.230 0.028 0.015 0.447 304 D N -2.955 117.463 120.400 0.029 0.000 2.350 304 D HA -0.040 nan 4.640 nan 0.000 0.213 304 D C 0.166 176.472 176.300 0.011 0.000 1.031 304 D CA 0.907 54.919 54.000 0.021 0.000 0.861 304 D CB 0.358 41.164 40.800 0.010 0.000 0.926 304 D HN -0.634 7.592 8.370 0.018 0.155 0.520 305 I N 1.488 122.062 120.570 0.008 0.000 2.618 305 I HA -0.223 nan 4.170 nan 0.000 0.284 305 I C -0.742 175.373 176.117 -0.003 0.000 1.146 305 I CA 0.766 62.064 61.300 -0.003 0.000 1.425 305 I CB 0.567 38.561 38.000 -0.010 0.000 1.383 305 I HN -0.881 7.286 8.210 0.013 0.051 0.562 306 V N 7.619 127.526 119.914 -0.012 0.000 2.389 306 V HA 0.099 nan 4.120 nan 0.000 0.264 306 V C -1.309 174.768 176.094 -0.028 0.000 1.049 306 V CA -2.690 59.598 62.300 -0.020 0.000 0.932 306 V CB -0.480 31.330 31.823 -0.021 0.000 1.011 306 V HN 0.223 8.404 8.190 -0.013 0.000 0.475 307 P HA 0.143 nan 4.420 nan 0.000 0.269 307 P C -1.376 175.897 177.300 -0.045 0.000 1.209 307 P CA -0.085 62.989 63.100 -0.043 0.000 0.776 307 P CB 0.701 32.369 31.700 -0.053 0.000 0.876 308 T N 1.602 116.132 114.554 -0.040 0.000 3.016 308 T HA 0.119 nan 4.350 nan 0.000 0.271 308 T C -1.376 173.303 174.700 -0.034 0.000 0.968 308 T CA 0.176 62.255 62.100 -0.034 0.000 0.891 308 T CB 1.030 69.883 68.868 -0.025 0.000 1.149 308 T HN 0.603 9.244 8.240 -0.040 -0.425 0.524 309 D N 0.073 120.448 120.400 -0.041 0.000 2.937 309 D HA 0.283 nan 4.640 nan 0.000 0.215 309 D C 0.162 176.415 176.300 -0.078 0.000 1.274 309 D CA -0.484 53.491 54.000 -0.041 0.000 0.869 309 D CB 2.270 43.063 40.800 -0.012 0.000 1.675 309 D HN -0.754 7.714 8.370 -0.048 -0.126 0.538 310 I N -0.329 120.162 120.570 -0.130 0.000 2.423 310 I HA -0.257 nan 4.170 nan 0.000 0.254 310 I C 0.077 175.996 176.117 -0.329 0.000 1.151 310 I CA 2.217 63.376 61.300 -0.235 0.000 1.421 310 I CB 0.022 37.839 38.000 -0.304 0.000 1.079 310 I HN 0.774 8.918 8.210 -0.111 0.000 0.431 311 H N -2.621 116.466 119.070 0.029 0.000 2.487 311 H HA 0.245 nan 4.556 nan 0.000 0.290 311 H C -0.479 174.824 175.328 -0.042 0.000 1.081 311 H CA -1.396 54.668 56.048 0.028 0.000 1.116 311 H CB -0.560 29.249 29.762 0.080 0.000 1.560 311 H HN -0.538 7.952 8.280 -0.077 -0.256 0.548 312 Q N 1.615 121.409 119.800 -0.010 0.000 2.330 312 Q HA -0.179 nan 4.340 nan 0.000 0.279 312 Q C -1.754 174.208 176.000 -0.064 0.000 1.024 312 Q CA 0.815 56.600 55.803 -0.029 0.000 0.900 312 Q CB 0.798 29.508 28.738 -0.047 0.000 1.221 312 Q HN -0.516 7.547 8.270 -0.056 0.173 0.396 313 R N 3.270 123.743 120.500 -0.046 0.000 2.607 313 R HA 0.835 nan 4.340 nan 0.000 0.261 313 R C -1.224 175.041 176.300 -0.059 0.000 1.051 313 R CA -1.041 55.020 56.100 -0.065 0.000 1.110 313 R CB 2.701 32.969 30.300 -0.053 0.000 1.158 313 R HN 0.222 8.476 8.270 -0.026 0.000 0.543 314 A N -0.417 122.366 122.820 -0.062 0.000 2.594 314 A HA 0.354 nan 4.320 nan 0.000 0.296 314 A C -3.422 174.143 177.584 -0.032 0.000 1.061 314 A CA -1.934 50.077 52.037 -0.043 0.000 0.689 314 A CB 1.468 20.443 19.000 -0.042 0.000 1.280 314 A HN 0.534 8.637 8.150 -0.077 0.000 0.406 315 P HA 0.272 nan 4.420 nan 0.000 0.274 315 P C -1.841 175.458 177.300 -0.002 0.000 1.231 315 P CA -0.472 62.630 63.100 0.003 0.000 0.790 315 P CB 0.690 32.379 31.700 -0.019 0.000 0.951 316 I N 1.467 122.055 120.570 0.029 0.000 2.827 316 I HA 0.395 nan 4.170 nan 0.000 0.298 316 I C -2.322 173.809 176.117 0.023 0.000 1.235 316 I CA -1.129 60.194 61.300 0.038 0.000 1.021 316 I CB 4.297 42.358 38.000 0.102 0.000 1.259 316 I HN -0.007 8.240 8.210 0.062 0.000 0.427 317 I N 5.612 126.190 120.570 0.013 0.000 2.571 317 I HA 0.781 nan 4.170 nan 0.000 0.289 317 I C -2.153 173.998 176.117 0.058 0.000 1.115 317 I CA -0.882 60.416 61.300 -0.002 0.000 1.045 317 I CB 2.699 40.655 38.000 -0.074 0.000 1.238 317 I HN 0.553 8.768 8.210 0.008 0.000 0.424 318 L N 1.764 123.070 121.223 0.137 0.000 2.415 318 L HA 0.974 nan 4.340 nan 0.000 0.256 318 L C -1.553 175.407 176.870 0.149 0.000 1.010 318 L CA -1.808 53.113 54.840 0.135 0.000 0.826 318 L CB 2.913 45.069 42.059 0.162 0.000 1.405 318 L HN 0.756 9.092 8.230 0.177 0.000 0.410 319 G N -2.291 106.572 108.800 0.106 0.000 2.302 319 G HA2 -0.112 nan 3.960 nan 0.000 0.264 319 G HA3 -0.112 nan 3.960 nan 0.000 0.264 319 G C -1.806 173.139 174.900 0.075 0.000 1.335 319 G CA 0.219 45.384 45.100 0.108 0.000 0.982 319 G HN -0.055 8.282 8.290 0.079 0.000 0.473 320 S N 2.351 118.100 115.700 0.082 0.000 2.546 320 S HA 0.157 nan 4.470 nan 0.000 0.290 320 S C -0.307 174.328 174.600 0.059 0.000 1.290 320 S CA -0.372 57.864 58.200 0.060 0.000 1.069 320 S CB -0.556 62.683 63.200 0.065 0.000 0.846 320 S HN 0.246 8.512 8.310 0.104 0.107 0.495 321 P HA -0.238 nan 4.420 nan 0.000 0.215 321 P C 1.502 178.827 177.300 0.040 0.000 1.157 321 P CA 2.680 65.798 63.100 0.030 0.000 0.874 321 P CB 0.255 31.965 31.700 0.017 0.000 0.790 322 E N -2.452 117.780 120.200 0.052 0.000 2.153 322 E HA -0.329 nan 4.350 nan 0.000 0.194 322 E C 2.638 179.298 176.600 0.099 0.000 0.988 322 E CA 3.091 59.532 56.400 0.067 0.000 0.811 322 E CB -0.568 29.174 29.700 0.070 0.000 0.746 322 E HN -0.119 8.270 8.360 0.047 0.000 0.466 323 D N 0.155 120.632 120.400 0.128 0.000 2.162 323 D HA -0.080 nan 4.640 nan 0.000 0.203 323 D C 2.284 178.627 176.300 0.071 0.000 0.967 323 D CA 3.095 57.205 54.000 0.184 0.000 0.840 323 D CB 0.113 41.080 40.800 0.278 0.000 0.972 323 D HN -0.581 7.742 8.370 0.116 0.117 0.482 324 V N -0.484 119.450 119.914 0.035 0.000 2.453 324 V HA -0.273 nan 4.120 nan 0.000 0.247 324 V C 2.208 178.283 176.094 -0.031 0.000 1.048 324 V CA 4.144 66.427 62.300 -0.028 0.000 1.049 324 V CB -0.846 30.973 31.823 -0.006 0.000 0.672 324 V HN 0.161 8.387 8.190 0.060 0.000 0.457 325 T N -1.561 112.997 114.554 0.006 0.000 2.821 325 T HA -0.370 nan 4.350 nan 0.000 0.267 325 T C 1.368 176.079 174.700 0.019 0.000 1.046 325 T CA 4.394 66.500 62.100 0.011 0.000 1.139 325 T CB -0.537 68.344 68.868 0.022 0.000 0.871 325 T HN 0.378 8.633 8.240 0.024 0.000 0.454 326 E N 2.809 123.032 120.200 0.039 0.000 2.038 326 E HA -0.373 nan 4.350 nan 0.000 0.195 326 E C 1.710 178.329 176.600 0.031 0.000 1.000 326 E CA 2.922 59.364 56.400 0.071 0.000 0.803 326 E CB -0.139 29.655 29.700 0.156 0.000 0.750 326 E HN -0.649 7.743 8.360 0.052 0.000 0.448 327 L N -0.677 120.473 121.223 -0.122 0.000 2.131 327 L HA -0.251 nan 4.340 nan 0.000 0.210 327 L C 1.733 178.605 176.870 0.003 0.000 1.092 327 L CA 2.843 57.531 54.840 -0.253 0.000 0.759 327 L CB -0.172 41.488 42.059 -0.665 0.000 0.903 327 L HN -0.555 7.577 8.230 -0.164 0.000 0.435 328 L N -1.674 119.560 121.223 0.018 0.000 2.083 328 L HA -0.519 nan 4.340 nan 0.000 0.209 328 L C 2.178 179.110 176.870 0.102 0.000 1.083 328 L CA 3.401 58.286 54.840 0.074 0.000 0.752 328 L CB -0.639 41.426 42.059 0.009 0.000 0.899 328 L HN 0.028 8.148 8.230 -0.030 0.092 0.433 329 E N -0.252 119.988 120.200 0.066 0.000 2.077 329 E HA -0.384 nan 4.350 nan 0.000 0.193 329 E C 2.656 179.308 176.600 0.086 0.000 0.989 329 E CA 3.275 59.715 56.400 0.066 0.000 0.800 329 E CB -0.216 29.515 29.700 0.051 0.000 0.746 329 E HN -0.192 8.093 8.360 0.046 0.103 0.452 330 I N 0.052 120.669 120.570 0.078 0.000 2.226 330 I HA -0.498 nan 4.170 nan 0.000 0.245 330 I C 2.055 178.226 176.117 0.090 0.000 1.100 330 I CA 4.112 65.459 61.300 0.078 0.000 1.374 330 I CB -0.110 37.890 38.000 0.000 0.000 1.057 330 I HN -0.554 7.618 8.210 0.063 0.076 0.413 331 Y N -0.725 119.582 120.300 0.013 0.000 2.256 331 Y HA -0.460 nan 4.550 nan 0.000 0.288 331 Y C 1.871 177.804 175.900 0.055 0.000 1.155 331 Y CA 3.696 61.796 58.100 -0.001 0.000 1.203 331 Y CB -0.298 38.133 38.460 -0.049 0.000 0.980 331 Y HN -0.196 8.110 8.280 0.160 0.070 0.530 332 Q N -1.992 117.928 119.800 0.199 0.000 2.083 332 Q HA -0.301 nan 4.340 nan 0.000 0.198 332 Q C 1.834 177.894 176.000 0.100 0.000 0.969 332 Q CA 2.460 58.338 55.803 0.126 0.000 0.838 332 Q CB 0.214 29.001 28.738 0.082 0.000 0.900 332 Q HN -0.157 8.108 8.270 0.184 0.115 0.436 333 K N 1.471 121.930 120.400 0.098 0.000 2.160 333 K HA -0.306 nan 4.320 nan 0.000 0.206 333 K C 1.636 178.211 176.600 -0.041 0.000 1.047 333 K CA 2.638 58.937 56.287 0.020 0.000 0.930 333 K CB -0.107 32.396 32.500 0.006 0.000 0.720 333 K HN -0.025 8.217 8.250 0.118 0.079 0.450 334 H N -2.979 116.084 119.070 -0.011 0.000 2.538 334 H HA 0.101 nan 4.556 nan 0.000 0.286 334 H C -0.790 174.549 175.328 0.018 0.000 1.035 334 H CA -0.473 55.567 56.048 -0.013 0.000 1.169 334 H CB -0.232 29.498 29.762 -0.053 0.000 1.417 334 H HN -0.378 8.075 8.280 0.316 0.016 0.567 335 A N 0.000 122.889 122.820 0.116 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.091 52.037 0.090 0.000 0.836 335 A CB 0.000 19.046 19.000 0.076 0.000 0.831 335 A HN 0.000 8.002 8.150 0.088 0.200 0.486